03 FIRE BOOST Aftertreatment UsersGuide

Users Guide
FIRE BOOST Aftertreatment

v2014
Contents
1. Introduction........................................................................................................ 4
1.1. Scope................................................................................................................................4
1.2. Symbols............................................................................................................................ 4
1.3. Configurations...................................................................................................................4
2. Overview............................................................................................................. 5
3. Theory................................................................................................................. 6
3.1. Catalytic Converter Model................................................................................................ 6
3.1.1. Principle of Heterogeneous Catalytic Reactions................................................ 6
3.1.2. General Approaches and Assumptions.............................................................. 7
3.1.3. FIRE Balance Equations.................................................................................. 10
3.1.4. BOOST Balance Equations, Single Channel Model......................................... 13
3.1.5. Washcoat Layer Pore Diffusion........................................................................20
3.1.6. General Chemical Reaction Rate Calculation.................................................. 26
3.1.7. Transfer Coefficients.........................................................................................28
3.1.8. Spray - Reactive Porosity Interaction............................................................... 31
3.1.9. Nomenclature....................................................................................................33
3.2. Particulate Filter Model.................................................................................................. 39
3.2.1. Introduction....................................................................................................... 39
3.2.2. Overall Modeling Concept................................................................................ 40
3.2.3. Filter Flow Model.............................................................................................. 48
3.2.4. Deposition and Regeneration of Soot and Ash................................................ 52
3.2.5. Soot Migration...................................................................................................56
3.2.6. Modeling a Partial Wall Flow Filter...................................................................57
3.2.7. Modeling Glueing Zones in SIC PFs................................................................ 57
3.2.8. Particulate Filter Model Integration in FIRE and BOOST................................. 58
3.2.9. Nomenclature....................................................................................................60
3.3. Pipe Model..................................................................................................................... 64
3.3.1. Gas Phase Balance Equation.......................................................................... 64
3.3.2. Multi-Layered Wall Model................................................................................. 65
3.3.3. Nomenclature....................................................................................................68
3.4. Injector Model................................................................................................................. 70
3.4.1. Injector Model................................................................................................... 70
3.4.2. Injection Process.............................................................................................. 70
3.4.3. Wallfilm Modeling..............................................................................................71
3.4.4. Nomenclature....................................................................................................72
3.5. Temperature Sensor Model............................................................................................73
3.5.1. Nomenclature....................................................................................................74
3.6. Liquid Species Transport................................................................................................75
3.7. Thermal Coupling of Exhaust Aftertreatment Components............................................ 75
3.8. Kinetic Models................................................................................................................ 77
3.8.1. DOC Catalyst Reactions...................................................................................77
3.8.2. TWC Catalyst Reactions.................................................................................. 78
3.8.3. HSO-SCR Catalyst Reactions, Steady-State Approach................................... 81
3.8.4. HSO-SCR Catalyst Reactions, Transient Approach.........................................83
3.8.5. Lean NOx Trap.................................................................................................84
3.8.6. NOx Trap Catalyst Reactions...........................................................................89
3.8.7. Filter Regeneration with Oxygen ..................................................................... 90
3.8.8. Filter Regeneration with Oxygen and Nitric Dioxide......................................... 91
3.8.9. Filter Regeneration with Oxygen, Nitric Dioxide and NO-Oxidation..................91
3.8.10. Filter CSF Catalytic Reactions....................................................................... 92
3.8.11. Nomenclature..................................................................................................93
3.9. Literature.........................................................................................................................95
3.10. Appendix....................................................................................................................... 98
3.10.1. Analysis Formulae.......................................................................................... 98
3.10.2. Conversion of Mole and Volume Fractions and ppm's to Mass Fractions
and Vice Versa...................................................................................................... 99
4. FIRE Aftertreatment....................................................................................... 100

4.1. Input Data..................................................................................................................... 100
4.1.1. Run Mode....................................................................................................... 100
4.1.2. Module Activation........................................................................................... 100
4.1.3. Aftertreatment................................................................................................. 100
4.1.4. Catalyst Specification..................................................................................... 100
4.1.5. Particulate Filter Specification........................................................................ 144
4.1.6. Reactive Porosity Specification...................................................................... 165
4.1.7. 3D Output Specification..................................................................................174
4.1.8. Mesh Requirements and MPI Decomposition................................................ 175
4.1.9. Aftertreatment-Device Import from BOOST....................................................178
4.1.10. FIRE Aftertreatment User Functions ........................................................... 178
4.1.11. Homogenous Gas Phase Reactions - Input data......................................... 179
5. BOOST Aftertreatment ................................................................................. 180

5.1. Input Data..................................................................................................................... 181
5.1.1. Aftertreatment Solver ..................................................................................... 181
5.1.2. Boundary Conditions...................................................................................... 185
5.1.3. Catalyst .......................................................................................................... 187
5.1.4. Particulate Filter .............................................................................................224
5.1.5. Aftertreatment Pipe ........................................................................................ 240
5.1.6. Aftertreatment Injector.................................................................................... 243
5.1.7. Control Elements ........................................................................................... 246
5.1.8. Solid Materials ............................................................................................... 249
5.1.9. Liquid Materials...............................................................................................249
5.1.10. Homogenous Gas Phase Reactions - Input data......................................... 250
5.1.11. Input Data Checklist: Catalytic Converter and Particulate Filter................... 250
5.1.12. Best Practice ................................................................................................252
5.2. Databus Channels........................................................................................................ 258
5.2.1. Aftertreatment Boundary Databus Channels.................................................. 258
5.2.2. Catalyst Databus Channels............................................................................ 259
5.2.3. Particulate Filter Databus Channels............................................................... 263
5.2.4. Aftertreatment Pipe Databus Channels.......................................................... 265
5.2.5. Aftertreatment Injector Databus Channels......................................................266
5.2.6. Solver Databus Channels...............................................................................267
5.3. Simulation Results........................................................................................................267
5.3.1. Catalyst Results..............................................................................................267
5.3.2. Particulate Filter Results.................................................................................274
5.3.3. Aftertreatment Pipe Results............................................................................284
5.3.4. Aftertreatment Injector Results....................................................................... 290
5.3.5. Aftertreatment Boundary Results....................................................................296
5.3.6. Temperature Sensor Results..........................................................................297
5.3.7. Solver Results.................................................................................................298
5.4. Simulation Messages................................................................................................... 301
5.4.1. Message Analysis...........................................................................................301
5.4.2. Preprocessing ................................................................................................ 302
5.4.3. Calculation ..................................................................................................... 310
5.4.4. Postprocessing ...............................................................................................314
5.4.5. Reaction Library .............................................................................................316
1. Introduction
1. Introduction
This manual describes the usage, files and the theoretical background of aftertreatment modeling
and simulation using the AVL simulation codes BOOST and FIRE.
1.1. Scope
This document is for users of the FIRE/BOOST Aftertreatment Module and anyone interested in
catalyst theory and modeling.
1.2. Symbols
The following symbols are used throughout this manual. Safety warnings must be strictly
observed during operation and service of the system or its components.
Caution:
Cautions describe conditions, practices or procedures which could result in damage to,
or destruction of data if not strictly observed or remedied.
Note:
Notes provide important supplementary information.
Convention
Meaning
Italics
For emphasis, to introduce a new term.
monospace
To indicate a command, a program or a file name, messages, input/

output on a screen, file contents or object names.
MenuOpt
A MenuOpt font is used for the names of menu options, submenus and
screen buttons.
1.3. Configurations
Software configurations described in this manual were in effect on the publication date of this
manual. It is the user's responsibility to verify the configuration of the equipment before applying
procedures in this manual.
2. Overview
2. Overview
The FIRE/BOOST Aftertreatment Module enables the simulation of the chemical and physical
processes occurring in various types of
honeycomb type catalytic converter
wall-flow type particle filter
pipes (for BOOST).
The models account for the simulation of the fluid flow within these elements, for heterogeneous
chemical reaction, for adsorption and desorption of species on the catalysts' surface and also
for heterogeneous soot regeneration reactions. The solution of continuity, momentum, species
and energy balances in the gas phase coupled with the solid phase energy conservation and
chemical reactions models delivers detailed results resolved in time and space. Typical results
are for example:
flow velocities inside the channels and overall pressure drop
species mass fractions and pollutant conversion
gas/solid temperatures and thermal behavior
reaction rates and chemical behavior
heat and mass transfer
soot decomposition and regeneration
With the FIRE/BOOST aftertreatment models and their results, a broad range of aftertreatment
applications can be investigated, developed and optimized:
Catalytic Converter
Particle Filter
Three-way catalyst
Particle filter loading
Diesel oxidation catalyst
Bare trap regeneration
NOx storage catalyst
Fuel additive regeneration
Selective Catalytic Reduction (SCR) catalyst
Low temperature NO2 regeneration
Reformer catalyst
Catalytic supported regeneration
In order to model all the different chemical reactions given by these various types of applications,
FIRE offers a general chemical reaction input language which has similar functionality to the
CHEMKIN software package. Thus the user can set up his own chemical reaction models
containing gas phase species and species stored on the surface. The kinetic rate equations
are defined via a standard Arrhenius type rate law or via user models. The chemical equilibrium
and sticking coefficient formulation is also considered. The FIRE Aftertreatment Module allows
definition of different kinetic parameter sets that can be assigned to any number of different
catalysts in one geometric model. Additionally, FIRE and BOOST offer pre-defined reaction sets.
For the simulation of catalytic reactions Langmuir-Hinshelwood approaches were setup. The user
has access to all kinetic parameters and therefore can adapt all pre-defined models to different
types of catalysts. In the same way pre-defined soot regeneration models are implemented for all
the regeneration types listed above. Free access to any reaction model, with an arbitrary number
of reactions and species, is offered by user-routines that can be linked to BOOST and FIRE.
3. Theory
3. Theory
3.1. Catalytic Converter Model
Availability
BOOST AT: Catalyst
page [187]
FIRE: Catalyst Specification
page [100]
3.1.1. Principle of Heterogeneous Catalytic Reactions

In this section effects are discussed that should be considered when a mathematical formulation
for the description of surface kinetics is developed.
Catalytic combustion reactors are heterogeneous reactors because they contain a gas phase
(reactants and products) and solid catalyst. Since the catalytic reactions occur on the catalyst,
the reactants have to be transported to the external gas-solid interface. Modeling the overall
combustion process therefore requires the consideration of both the physical transport and
chemical kinetic steps.
Generally there is a boundary layer between the bulk fluid stream and the solid surface.
Within this boundary layer there are variations in velocity, concentration and temperature.
Species transport from the bulk fluid stream to the solid surface can have limiting effect on
the rate of the catalytic reaction.
Most catalysts are porous materials. Much of the chemical reactions occur inside the porous
catalyst, which in some cases can have significant effect on the complexity of the problem.
Figure 1. Steps of a Catalytic Reaction
page [95]
The above figure (adapted from Hayes et al. [21

]) shows the individual steps taking place
page [95]
during a heterogeneous catalytic reaction. As discussed by Froment and Bischoff [14
] the
following steps can be distinguished:
1. Transport of the reactants from the bulk gas phase to the external solid surface across the
boundary layer.
2. Diffusion of the reactants into the porous catalyst. Since the main part of the catalyst is
located inside the porous material (washcoat) the reactants must diffuse into it.
3. Adsorption of the reactants onto the surface.
4. Catalytic reaction at the surface.
5. Desorption of the products of the reaction.
6. Diffusion of the products to the surface of the catalyst.
6
3. Theory
7. Transport of the products into the bulk gas phase.
Steps 1, 2, 6 and 7 are mass transport steps while steps 3, 4 and 5 are chemical kinetic steps.
To account for these effects properly, the FIRE/BOOST Aftertreatment Module distinguishes the
following types of species:
Gas phase species:
: Concentration in the bulk gas flow (Species transport equation)
: Concentration directly above the surface of the catalyst

Stored (adsorbed) species:
A stored species occupies one 'site' of the catalytic surface. The number of sites is
conserved.
This allows to model steps 4, 5 and 6 either separately (i.e. Oxygen storage on the surface) or in
one step (i.e. Langmuir-Hinshelwood-Hougen-Watson reaction model for 3 way catalysts).
FIRE Example: Three-way catalyst:
CO + 0.5*O2 = CO2
C3H6 + 4.5*O2 = 3*CO2 + 3*H2O
H2 + 0.5*O2 = H2O
This mechanism accounts for the catalytic oxidation of CO, C3H6 and H2 as proposed by
page [97]
page [95]
numerous authors in literature (i.e. Voltz et al. [65
], Chen et al. [11
] and Wanker
page [97]
et al.[67
]). The reactions are global reactions and do not contain any stored species.
Therefore the influence of adsorption and desorption of species on the surface has to be
considered in the formulation of the reaction rates (kinetics). Most commonly the LangmuirHinshelwood-Hougen-Watson type rate equations are used in literature for these reactions.
FIRE Example: Oxygen storage:
O2 + 2*PT_s = 2*O_s
The above reaction accounts for the effect of Oxygen storage on the catalyst. The Oxygen
molecule dissociates to two Oxygen atoms that are stored on the surface, which is indicated by
the identifier "_s" added to "O". Since two surface sites are occupied by the two Oxygen atoms,
the expression "2*PT_s" must appear on the left hand side of the reaction definition line. PT is
a dummy identifier for one surface site.
3.1.2. General Approaches and Assumptions

In the following section general approaches considering catalytic converter modeling are briefly
summarized. For more detailed information please refer to the literature cited.
3.1.2.1. Cell Specification of Honeycomb-Type Catalytic Converter
The Honeycomb-type catalytic converter consists of hundreds (thousands) of individual channels.
The exhaust gas flows through these channels and reacts catalytically. The catalytic reactions
take place at active sites that are spread within the so-called washcoat of the monolith. This
washcoat is a porous solid layer that covers the solid substrate as shown in the following figure.
3. Theory
Figure 2. Structure of a Squared Cell Monolith
As shown, the total thickness of the monolith's wall
results to
(1)
where wall is the thickness of the substrate wall and wcl,tot is the thickness of the washcoat
layers. The repeat distance s of the monolith can be derived from the cell density CPSM
according to:
(2)
where CPSM is defined as the number of channels per square meter cross sectional area.
Catalysts are often specified with the CPSI number determining the number of channels per
square inch. With given CPSI number one obtains CPSM with equation
(3)
Based on this information (CPSI, wall and washcoat thickness) FIRE/BOOST calculates the
hydraulic channel diameter dhyd, open frontal area OFA and the geometric surface area GSA as
shown below.
Hydraulic channel diameter:
(4)
Monolith's open frontal area (= fluid volume fraction
g)
results from:
(5)
Geometric surface area (= channel wetted perimeter) GSA given in surface per monolith volume
is calculated as:
(6)
In the same way as the dhyd, OFA and GSA are derived from the cell density CPSM and the total
wall thickness , the latter can be calculated from the first three data. Therefore the above given
equations have to be inverted. The cell density is given by
(7)
and the total wall thickness of the monolith is

(8)
3. Theory
The washcoat layer thickness ( wcl,tot) of the monolith is assumed to be zero and therefore the
page [8]
page [8]
total thickness is equal to the substrate thickness wall. Eq.7
and Eq.8
show that
three different equations can be used for the evaluation of the cell density and the wall thickness.
The difference between them is that only a pair of two values out of the three data (dhyd, OFA
page [8]
and GSA) is required. FIRE/BOOST uses the first term on the right hand side of Eq.7
and
page [8]
Eq.8
where the hydraulic diameter dhyd and the open frontal area OFA are needed.
The above calculated values of CPSM and wall are exact for squared cells. If other geometries
(round, sinusoidal channel) are given, the derived values of CPSM and wall have to be
understood as approximate values. Deviations do not matter since the calculation kernel of FIRE/
BOOST use the values of dhyd, OFA and GSA in any case.
3.1.2.2. Conservation Equations of Mass or Moles
In general the balance of mass or moles is equivalent and therefore leads to the exact same
results. Due to chemical reactions the number of moles in the system changes, but their overall
mass remains constant. Therefore mass balances are often preferred. In a mole balance
equation, the change of the total number of moles has to be taken into account by an additional
correction term.
A second reason to use mass balances is the fact that many physical properties such as
enthalpies or caloric values of combustibles are given as a function of their mass. The molar
mass which is necessary to transform mass specific values to mole specific data is not always
completely accessible.
3.1.2.3. Volume Fraction, Density and Mass Fraction
Catalytic converter models have to describe a system consisting of two different phases (gas and
solid substrate) with two different volumes. The volume of the gas phase in this system is given
by means of an overall volume fraction. This volume fraction of gas phase in the entire system is
defined as follows:
(9)
where g is the volume fraction of the phase g(as) in the entire volume V. The volume of the solid
phase Vs is evaluated by Vs=(1- g)V = sV. Note, the fluid volume fraction g is identical to the
open frontal area OFA.
If one phase comprises several different species, a cumulative density consisting of the densities
of all species can be defined. For this purpose the next relation is used:
(10)
The density of the entire phase g is the sum of the densities of all different species k in it. In an
additional step the mass fraction wk,g of one species in a system can be defined as the fraction of
the density of the species k,g and the total density g
(11)
The relation given by these two equations defines that the sum of all mass fractions always has
to be equal to one.
3. Theory
3.1.2.4. Equation of State and Ideal Gas Law
If conservation equations for a gaseous phase are given, a general relation between the
intensive variables of the gas is necessary. Pressures and temperatures observed during typical
catalytic converter applications lie within moderate ranges (p<10bar, T<3000K). Thus, the ideal
gas law is sufficient as equation of state in the present models.
(12)
The mass density g is directly proportional to the pressure pg, the total molar mass Mg, and it is
indirectly proportional to the temperature Tg and the ideal gas constant R. The molar mass is a
function of the composition of the different species k in the considered phase:
(13)
Mk,g represents the molar mass of the species k in the gas phase.
3.1.3. FIRE Balance Equations

The modeling of the balance equation for the solid energy is presented in this section. These
equations are solved in addition to all other transport equations (momentum, gas phase enthalpy,
turbulence quantities, species transport ...) if the aftertreatment module is activated.
3.1.3.1. Solid Energy Balance Equation
The following basic equation rules the anisotropic heat conduction within the solid part of the
porous medium:
(14)
where K is the anisotropic heat conduction matrix, kh is the gas-solid heat transfer coefficient,
GSA the geometric surface area per unit volume, Tg and Ts the gas and solid temperature, Sr
the chemical reaction source, V the cell volume, Vs the solid volume part of the cell and As the
surface of the solid part of the cell.
3.1.3.1.1. Anisotropic Heat Conduction Matrix
The presence of channels implies that the conduction does not have the same magnitude in
cross-stream (radial) as in streamwise direction; in other words in the porous medium, the solid
heat conduction is anisotropic.
3.1.3.1.1.1. Anisotropic Conduction Factor
The default approach assumes that crosstream and streamwise solid thermal conductivity
are linearly linked; i.e. they differ only from a so-called anisotropy factor. The matrix solid heat
conduction K reads
(15)
where is the conduction matrix in the genuine catalyst reference frame and Q and its inverse
are transfer matrices from the genuine catalyst reference frame to the Cartesian reference frame.
s is the physical solid thermal conductivity and G is the anisotropic conductivity factor.
10
3. Theory
3.1.3.1.1.2. Effective Thermal Conductivity including Radiation
This approach intends to model the cross-stream thermal conductivity based on the heat transfer
modes that in reality take place in the monolith: conduction and radiation. The following figure
shows the heat transfer modes within a catalyst squared unit cell. The walls have a width
and
d is the hydraulic diameter. The length s is the unit cell width of the catalyst derived from the
density number (cpsi) N as:
.
The heatflux exchanged between faces at temperature T1 and T2 can be written
(16)
where L is the catalyst length and is the effective radial thermal conductivity.
Figure 3. Heat Transfer within a Catalyst Squared Unit Cell
The heatflux is composed of the heat conduction within the wall along length s and width
(flux QL, orange zone in the above figure), the conduction along length
and width d (flux Qs1,
green zone) and the radiation through the channel (flux Qs2, blue zone). Following composition of
thermal resistance rules, the last two are treated in serial and are in parallel with the first one, i.e:
(17)
In the above equation, the radiation term has been linearized and the term between parentheses
is the effective thermal conductivity . This relation describes the heat exchange within a unit
cell. If one assumes thermal equilibrium of all unit cells contained into a mesh cell, the relation
extends to mesh cells as:
(18)
where h is the distance between two mesh cell centers. Based on relation (4) one can build the
anisotropic heat conduction matrix as follows:
(19)
The model can be applied as it is on catalyst or particulate filters. No specific modeling is

associated to the channel shapes.
11
3. Theory
3.1.3.1.1.3. Solid Surfaces
The diffusion fluxes must be computed along the solid surface of the cells As . For monoliths with
a preferential flow direction (e.g. monoliths with channel shaped geometry: DPFs, catalysts) the
solid surface vectors are calculated different than for catalytic blocks without any preferential flow
direction (e.g. undirected porosities: packed beds). For the first case one can create the following
assumption:
If one considers a cell face A normal to the main catalyst direction, then
is for the fluid and
the complement for the solid. If one considers a face tangent to the main direction, all the surface
is solid. The solid surface vectors are then computed by the general relation:
(20)
where is the surface reduction matrix in the genuine catalyst reference frame. For the second
case of catalytic blocks with undirected porosities, the surface reduction is uniform in all
directions. Thus, the solid surface vectors are computed by the relation:
(21)
3.1.3.1.2. Diffusion Terms Calculation

The following formula is used to compute the diffusion fluxes on the cell face j. It is derived from
the isotropic relation generally used in FIRE.
(22)
The first term on the right-hand side determines the diffusion coefficient, while the second term
is the cross-diffusion part and is added in the source terms.
is the interpolated cell-face
temperature gradient. dj is the distance between cell centers Pj and Pi.
3.1.3.1.3. Boundary Conditions
As the walls are in contact with the solid part of the catalyst, the thermal wall boundary conditions
are removed from the gas enthalpy equation and added to the solid temperature equation. The
page [12]
boundary fluxes are computed according to the boundary version of the relation (Eq.22
).
The local wall heat transfer coefficient is then proportional to the solid thermal conductivity and
inversely proportional to the wall distance. Post-processing the solid heat transfer coefficient can
be confusing as it can be very high due to the dependence on the wall distance. But it is physical.
When reducing the wall distance the solid heat transfer coefficient increases but the wall to cell
solid temperature difference decreases, giving a wall heat flux of same order.
The interfaces between the catalyst and the gas are presumed adiabatic for the solid
temperature.
3.1.3.2. Source Terms in the Gas Phase Balance Equations
3.1.3.2.1. Sources in the Enthalpy Conservation Equation
The term Sr (W) accounts for heat sources due to catalytic chemical reactions. It is calculated
using the species' reaction rates and the corresponding enthalpies of formation using the
following formula:
(23)
12
3. Theory
where is the reaction rate of species k (kmol/(m s)) and

species k at 298 K.
is the formation enthalpy of
3.1.3.2.2. Sources in the Species Conservation Equations

The following sources are added for each species k to the right-hand side of the corresponding
species transport equation:
(24)
where
is the reaction rate of species k (kmol/(m s)).
3.1.4. BOOST Balance Equations, Single Channel Model

Under the assumption that radial transport effects of a honeycomb-type catalytic converter are
small compared to the heat transport in axial direction, the entire converter can be represented
by one single channel. The physical situation of such a channel is sketched in the following
figure. The effects taking place are convective, diffusive and conductive transport in the gas
phase, mass and energy transfer through the boundary layer, diffusion and catalytic conversion
in the wash-coat, and conduction in the solid phase. Neglecting radial gradients in the channel,
transient and 1D (in axial direction) conservation equations suffice to describe the thermo- and
fluid dynamics.
Figure 4. Scheme of One Single Channel in a Honeycomb-type Catalytic Converter
The differential conservation equations for mass momentum and energy of a single channel can
be written as shown in the following section.
The continuity equation of the gas phase is
(25)
where g is the density of the gas phase, t is the time, vg is the interstitial gas velocity and z is the
spatial coordinate in axial direction.
The momentum conservation equation is given by the steady-state Darcy equation (see Kaviani
page [96]
[26
])
(26)
where pg is the pressure of the system. The Darcy constant AD can be described by:
(27)
dhyd represents the hydraulic channel diameter and is a friction coefficient. The factor is called
Fanning friction factor and takes into account deviations from round channel cross sections. It
has values as summarized in the following table.
The friction factor is typically described as a function of the Reynolds Number Re and changes
depending on the flow regime (laminar, transition or turbulent):
(28)
13
3. Theory
The bounds for the transition region from laminar to turbulent are set by Reynolds numbers of
Relam = 2300 and Returb = 5000. In the turbulent region, turb is considered as a constant input
value. In the laminar region lam is given by
(29)
where a and b are input values. These two parameters are supplied with default values (a=64,
b=-1) according to the Hagen-Poisseuille-Law for laminar tube flow.
page [97]
Table 3-1: Fanning Friction Factor (see VDI ,Lb7 [64
]
Channel Cross Section
Round
1.00
Square
0.89
Equilateral Triangle
0.83
Sinusoidal (duct open height to open width ratio 0.425)
0.69
The species conservation equation is given by

(30)
wk,g is the mass fraction of species k and Deff is an effective diffusion coefficient. Diffusion is
usually small compared to convection but becomes important for small Peclet numbers of mass
transfer.
represents the molar reaction rate of the catalytic surface reactions with their
stoichiometric coefficients vi,k.
Homogeneous gas phase reactions are not considered, since their rates are negligible in the
temperature range which is typical for automotive applications.
Assuming that viscous dissipation can be neglected, the energy balance of the gas phase is
written as
(31)
where Tg is the gas temperature and h k the total enthalpy of the component k. Conductive heat
transport in the gas phase is modeled by Fourier's law using the thermal conductivity g. This
effect is usually small compared to convection but becomes important for small Peclet numbers
of heat transfer. The third term on the right side takes into account the enthalpy transport due to
species diffusion. kh is the heat transfer coefficient between the gas phase and the solid walls,
and GSA represents the total channel surface area per unit of substrate volume. The heat of
reaction of the catalytic surface reactions is represented by h i . This heat is released in the
solid phase and convected into the gas phase. Thus, the heat of reaction that is implicitly taken
into account by the combined solution of the gas species and energy conservation equations has
to be deducted from the gas phase (minus sign before the last term) and subsequently added to
the solid phase energy balance equation.
14
3. Theory
The solid phase energy balance equation is given by
(32)
where Ts is the temperature of the catalyst wall, s is its thermal conductivity, and
considers
a general radial heat transport between radially distributed channels as they are defined by the
page [15]
Discrete Channel Method (see Section Total and Diffusive Velocity
).
The heat loss to the surrounding is captured with
. There are two different models available:
1. a simplified heat loss model as described in section Boundary Conditions page [19], where the
heat loss of the overall canning and insulation is lumped into a 0D model.
2. In the second modeling approach a 1D model for the multi-layered wall is set-up according
page [65]
to section Multi-Layered Wall Model
.
Thermal radiation is not taken into account in the energy conservation equation due to the low
temperature range, as it is given by 'standard' operation conditions. Thus, radiation does not
significantly affect the exit conversion and ignition/extinction bounds.
Due to the chemical reactions occurring on the surface of a catalyst, the concentrations of the
species directly above the catalytic surface are not equal to the concentration of species in
the bulk. This effect is accounted for by solving additional balance equations for the individual
species concentrations at the solid surface. Therefore it is possible to take into account for the
two cases of chemical and mass transfer limitation.
Under the assumption of quasi steady-state conditions, the rates of the catalytic surface
reactions balance the diffusive transport from the bulk gas to the surface. Thus, the molar surface
L
concentration (c k of the component j can be evaluated using
(33)
where ck,g is the molar concentration of species k in the bulk gas, and kk,m is the mass transfer
coefficient of the individual species.
The amount of a certain species stored on the surface is represented by a surface fraction . The
conservation of this species on the surface is accounted for by the following equation,
(34)
where the product ( GSA) of the site density and the geometrical reaction surface GSA is
a measure for the entire storage capacity. The right hand side of the equations represents a
general reaction term depending on the applied storage model.
3.1.4.1. Total and Diffusive Velocity
In systems where the fluid flow is modeled, the velocity of the system and of different species in
it is an important property. In the current model, the following definition is chosen. One species
moves with its proper velocity vk in one direction of the space domain. The mean velocity (see
Bird et al. [6
page [95]
]) of all the species or the entire continuum is given by the following equation:
(35)
The mean velocity vg is the sum of all species velocities vk,g multiplied by their mass fraction
wk,g. In that way, a mass specific mean velocity or 'mass-averaged velocity' is determined. The
15
3. Theory
difference between the velocity of the mass continuum and that of one single species is called
D
diffusive velocity vk . The mathematical relation is given by:
(36)
D
v k,g represents a general diffusive velocity that has to be quantified by additional diffusion
models. In the presented model Fick's first law of diffusion is used (see Taylor and Krishna [62
page [97]
]). This decision was made due to the fact that in typical catalytic converter applications,
convective fluxes have more influence than diffusive. Thus, errors in the modeling of diffusion
have only minor importance and simplified models are sufficient. Fick's law states that the
D
diffusive velocity vk of a component k of concentration wk,g, across a surface of unit area, is
proportional to the concentration differential multiplied by a system constant Dk, and is expressed
by:
(37)
The system constant Dk,g is called diffusion coefficient of the species k.

3.1.4.2. Enthalpy and Heat Capacity
If a considered phase consists of different species, the mass-specific enthalpy hg of the entire
phase can be described as the weighted sum of all the enthalpies hk,g of the different species k:
(38)
The heat capacity of the entire gas is defined as partial derivative of the total enthalpy with
respect to temperature assuming constant composition and pressure
(39)
and the species heat capacity is given by

(40)
page [95]
Assuming ideal gas mixtures (see Barin [4

]) the species enthalpy hk,g also can be defined
as the partial derivative of the total enthalpy with respect to the species mass fraction:
(41)
3.1.4.3. Heat Conduction and Fourier's Law

Fourier's law states that the area specific heat flow q through a homogeneous phase is directly
proportional to the temperature difference along the path of heat flow multiplied by a system
constant g. In order to comply with the second law of thermodynamics, the negative sign in the
following equation is used. Heat only flows from higher to lower temperature:
(42)
Where
Specific heat flow
Thermal conductivity
16
3. Theory
Temperature
3.1.4.4. BOOST Multi-Channel Model and Discrete Channel Method (DCM)
The Discrete-Channel-Method (DCM), developed in BOOST (see Wurzenberger and Peters
page [97]
page [97]
[77
, 76
]) describes the spatial distribution of the converter by locating several
channels along each radial direction as sketched in the following figure.
Figure 5. Setup of Four Radially Distributed Single Channels for 2D Catalyst Simulation
The thermal and fluid dynamic behavior of each channel in the above figure is represented by
conservation equations for mass, momentum and energy as summarized in Section BOOST
page [13]
Balance Equations, Single Channel Model
. Hence, the solution of these differential
balance equations describes the catalytic converter locally very accurately. This can be
understood as solution at fine scale of the individual channel.
The distribution of the temperature (Ts) in the radial directions of an entire catalytic converter as
the coarse scale is assumed to depend on the heat flux through the web walls as shown in Fig. 6
page [17]
.
Figure 6. Radial Heat Transfer in a Catalytic Converter
The comparison of the heat conductivity of the wall material ( s) and the gaseous phase ( g),
respectively, shows that the transport of heat in radial direction through gas and ring walls is
negligible.
On this coarse scale, therefore, the converter can be treated as a homogeneous reactor with
locally dependent heat sources. These heat sources are determined by the catalytic conversion
reactions as described by the single channel model and the fine scale. An analytical investigation
of such radial heat conduction reaction problems, as given by
(43)
delivers a shape function for radial temperature profiles:

(44)
The radial distribution of the solid temperature Ts(r) is determined by a polynomial function of the
order M that corresponds to the number of single channels models considered. The polynomial
page [17]
coefficients am are determined by solving Eq.44
with the known temperatures given at
each single channel. Once the radial temperature profile is known, the heat fluxes at arbitrary
positions can be estimated by applying the gradient of this spatial temperature distribution. The
fluxes entering and leaving each channel in radial directions complete the energy balance and
thus, couple the channels. This makes it possible to take into account the spatial behavior of a
17
3. Theory
converter through a spatial distribution of temperatures. The benefit of using the above sketched
page [17]
shape function (Eq.44
) is computational efficiency. By using an analytically derived shape
function within the numerical solution procedure, the solution of the radial temperature profile is
a priori 'pushed' into the right direction and therefore only very few radial grid points (i.e. single
channel simulations) are required to get converged results.
3.1.4.5. Thermodynamic and Transport Properties
Thermodynamic and transport properties are required for the simulation of catalytic converters
page [10]
and the solution of all model equations summarized in Section FIRE Balance Equations
.
In the present model all physical properties of the fluid change with the temperature, pressure
and composition of the gas. The following table briefly summarizes how properties are calculated
and on which reference they are based. For more detailed information see the cited references
and basic literature of fluid mechanics.
Table 3-2: Physical Properties and Calculation Approach
Species
Unit
Reference
Molecular weight
(kmol/kg)
tabulated from literature
Specific heat/ Enthalpy/

Entropy
(kJ/(kgK))
Polynomial fits from Barin [4
page [95]
(W/(mK))
Polynomial fits from VDI [64

page [97]
Reid et al. [60
]
page [97]
Viscosity
(Pas)
Polynomial fits from VDI [64

page [97]
Reid et al. [60
]
page [97]
Diffusion coefficients
(m /s)
], and
], and
page [95]
Binary acc. to Fuller et al. [15

],
page [97]
mixture acc. to Perry et al. [56
] (Wilke
Method)
The properties given above are internally stored by BOOST for a list of 34 species, as given in
the following table. A detailed description of how the fluid properties are treated by FIRE is given
in the Species Transport Manual.
Table 3-3: Gas Species of Internal Database
Species
C2H2
C5H12
H2
NO3
C2H4
C6H10
H2O
C2H6
C6H14
HCl
O2
C3H4
C6H6
OH
C3H6
CH3OH
N2
SO
C3H8
CH4
N2O
SO2
C4H10
CO
NH3
SO3
C4H6
CO2
NO
C4H8
NO2
3.1.4.6. Initial and Boundary Conditions

page [10]
The equations given in Section FIRE Balance Equations
and Section Total and Diffusive
page [15]
Velocity
represent a set of coupled partial differential equations with independent
18
3. Theory
variables time (t), axial position (z) and radial position (r). In order to solve the entire system,
initial and boundary conditions have to be defined.
3.1.4.6.1. Boundary Conditions
The boundary conditions at the catalyst inlet/outlet in axial directions have to be defined by the
user. For the solution of the continuity and momentum balance equations, the model is set up
in a way that at one side (inlet) a mass flux has to be defined and at the other side (outlet) a
pressure has to be given. If the direction of the flow should change, negative mass fluxes can
be applied. The restriction here is that the simulated pressure drop over the entire catalyst is not
bigger than the pressure at the outlet. Inlet-temperatures and species mass fractions have to be
given for the solution of the energy and species balance equations.
At the outlet either an adiabatic back flow option can be chosen or also outlet temperatures
and species mass fraction can be set. For the solution of the solid energy balance adiabatic
conditions were chosen at the inlet and outlet of the converter.
In radial direction adiabatic boundaries can be chosen or 'heat loss conditions' have to be
defined.
Figure 7. Radial Heat Loss to the Ambient
The overall heat transfer in radial direction, as sketched in the above figure, is evaluated
considering transfer through an insulation material, a shell and a boundary layer. Therefore the
following correlation is applied for overall heat flux given in Watt:
(45)
Where
Overall heat flux
Solid temperature at the border (in 1D simulation this radial dependency is
not required)
Overall heat loss coefficient
Diameter of the monolith
Environment temperature
The overall heat loss coefficient
, is defined by:
(46)
Where
19
3. Theory
Thermal conductivity of the material
Thermal conductivity of the shel
Material position
Shell position
Heat transfer coefficient between the outer surface of the shell and environment
3.1.4.6.2. Initial Conditions
In the present catalytic converter model all initial conditions are derived from the inlet boundary
conditions and set automatically. Thus, if constant boundary conditions of temperatures or
species mass fractions are given, these values are used in order to initialize the entire spatial
domain of the converter. If the boundary conditions change as a function of time, the value
corresponding to the start of integration time is used for the initialization. The initial temperature
of the solid is assumed to be identical to the one of the gas phase. The initial pressure and
velocity field is evaluated using the inlet mass flux, the outlet pressure and the pressure drop of
the entire converter.
3.1.5. Washcoat Layer Pore Diffusion

3.1.5.1. Pore Diffusion Model
page [6]
page [6]
Fig. 1
in section Principle of Heterogeneous Catalytic Reactions
describes the
principle of the heterogeneous catalytic reactions. Most catalysts are porous materials where the
chemical reactions take place in a certain catalytically active layer, the washcoat. Other catalysts
consist of extruded ceramics where the whole porous material is catalytically active. The noble
metals responsible for the catalytic reactions are distributed in the porous reactive material, and
the reactants must diffuse into it. As an example, the following figure shows a catalyst coated
page [95]
with three different washcoat layers. According to Hayes et al. [21
], mass transfer of the
reactants takes place from the bulk gas onto the solid surface across the boundary layer. Via
pore diffusion the reactants are further transported through and into the washcoat layers where
the adsorption of the reactants, the chemical reactions and the desorption of the products take
place. Further diffusion causes the transport of the products back to the solid surface, and the
mass transfer through the boundary layer transports the products back to the bulk gas phase.
Figure 8. Square Cell Catalyst with Washcoat Layers
BOOST/FIRE offers two different approaches to model heterogeneous reactions. In the standard
model approach, the pore diffusion through the washcoat layer(s) is neglected. This assumption
is valid for unlimited diffusion, where pore diffusion is so fast that every reactant and every
product is uniformly distributed over the whole washcoat layer. This is the reason why the
chemical reaction rate of any reaction i can be related to the catalytic surface area in [kmol/
2
(sm _cat)]. By multiplication with the geometrical surface area GSA, the reaction rate
20
3. Theory
3
page [15]
is related to the catalyst volume in [kmol/(sm _cat)], as solved in Eq.32

.
In the advanced model approach, pore diffusion is taken into account. Therefore, every washcoat
layer is discretized in the direction perpendicular to the catalyst solid surface (y-direction). The
following assumptions are made:
Uniform temperature Ts over the whole washcoat layer in y-direction.
Diffusion of the species through the washcoat layer in y-direction is the only transport
mechanism, convective transport is neglected.
Diffusive transport in axial direction (z-direction) is not accounted for.
No species diffusion in the monolith, since the ceramic substrate is assumed to be
catalytically inert.
Transport of the species from the bulk gas to the solid surface (y=0) across the boundary
layer is modeled via a Sherwood number based on mass transfer correlation.
The balance equation for species k, solved for every computational cell and obtained from the
washcoat layer discretization over all layers, is described by
(47)
where wcl is the porosity (gas void fraction) of the considered washcoat layer.
is the density
L
of the gas mixture in the washcoat layer cell, and w k is the mass fraction of species k. The left
hand side describes the transient change of mass of species k in the washcoat layer. The second
term on the right hand side is the species source/sink through chemical reactions, where M k is
the molecular weight of species k, i,k is the stoichiometric coefficient of species k in reaction i,
3
and is the reaction rate per unit volume washcoat [kmol/(sm _wcl)]. The first term on the right
hand side is the diffusive transport of the species. The transport model, as described in section
page [21]
Transport Models
, is used to determine the effective diffusion coefficient Dk,eff.
The boundary condition at the solid surface (y=0) is determined by the balance of diffusive flux
and mass transfer through the boundary layer from the bulk gas to the solid surface and vice
versa, as described by
(48)
kk,m is the mass transfer coefficient of the individual species k,

is the bulk gas density, and w
B
is
the
mass
fraction
of
the
species
in
the
bulk
gas.
The
second
boundary condition at the total
k
washcoat layer thickness (y= wcl,tot) is simply described by
(49)
leading to no diffusive flux out of the last washcoat layer. The total or entire washcoat layer
thickness wcl,tot is the sum of the individual layer thicknesses wcl,ilay, as described by
(50)
3.1.5.2. Transport Models

In a simplifying way the porous structure of a catalyst washcoat can be seen as complex network
of individual channels of different diameters, lengths and shapes. Diffusive transport in such
systems can be described by the general Fick's law where the applied diffusion coefficients
need to be appropriately chosen. The pure gas phase diffusion coefficients do no longer apply
in small pores with diameters in range of the mean free path of the diffusing molecules. Here
21
3. Theory
diffusion is not dominated by fluid-fluid collisions but it changes to fluid-solid collision driven
diffusion where according to kinetic gas theory the 'Knudsen' diffusion takes place, Froment
page [95]
and Bischoff [14
]. As discussed by the same authors, models for effective pore diffusion
coefficients in porous systems are widely spread in the literature. They reach from simple models
incorporating solely the porosity and tortuosity of solid the structure to complex descriptions of
the pore-network including multi-component diffusion considerations as used in the dusty gas
page [96]
model applied by Khinast [29
].
3.1.5.2.1. Effective Pore Diffusion Model
A simple approach to take into account the hindered molecular movement in the porous medium
is described by the effective pore diffusion model. The interaction of the gas molecules with the
solid walls result in a higher diffusion resistance and longer diffusion paths. The tortuosity wcl
describes the locally averaged ratio of actual diffusion length to direct diffusion length. Thus, the
effective diffusion coefficient Dk,eff of the species is smaller than the free gas diffusion coefficient
Dk,g of species k, as described by the equation
(51)
In the numerical implementation for two-component mixtures Dk,g is the binary diffusion
coefficient, and for multi-component mixtures Dk,g is calculated according to Wilke's approach
(see Froment and Bischoff [14
other species
page [95]
]) assuming diffusion of species k through the stagnant
3.1.5.2.2. Parallel Pore Model

An often cited model for the effective diffusion coefficient in porous structures is the parallel pore
page [97]
model (PPM) described by Wheeler [73
].
The model composes the transport effects of the pure gas phase and Knudsen diffusion
assuming both transport effects taking place in parallel. With this, the effective diffusion
coefficient is defined as
(52)
where DKn is the Knudsen diffusion coefficient depending on pore diameter dpor, molar mass M of
the considered species and temperature Ts, as described by the equation
(53)
3.1.5.2.3. Random Pore Model

A more complex approach to describe an effective diffusion coefficient is given by the random
page [97]
pore model (RPM) developed by Wakao and Smith [66
].
Assuming that the washcoat features two distinct characteristic pore size diameters, called
macro- and micro-pores, the approach of the PPM is first applied to both pores sizes individually.
In a second step, the two macro and micro pore diffusion coefficients, DM and
, are combined
applying probabilistic and geometrical considerations. This leads to an effective diffusion
coefficient according to the equations
(54)
22
3. Theory
3.1.5.3. Reference for Chemistry Data

This topic describes why and how reaction mechanisms formulated with respect to converter
surface are to be converted to washcoat volume.
Conversion of reaction rates from converter surface based to washcoat volume based
page [77]
The reaction rates in the available Kinetic Models
for catalytic conversions are
formulated with respect to the inner surface area of a converter in units of
the other hand, the reaction rate
in Eq.47
page [21]
. On
is related to the washcoat layer volume and
has units of
. Consequently, the converter surface based reaction rates need
to be converted from converter surface based to washcoat volume based units.
This conversion is done by multiplying the converter surface based reaction rates with the
specific reactive surface area per unit volume of washcoat,
in units of
:
(55)
This conversion is valid, but for any calibrated reaction mechanism related to converter surface
its application in a different catalyst model (variation of converter type and/or washcoat thickness)
using the WCL model does not correctly predict the conversion behavior.
In order to resolve this issue either all kinetic parameters would have to be transformed
to washcoat layer volume, which would be a huge effort, or a complete new set of kinetic
parameters would be necessary for the WCL model, which would make the comparison with the
surface reaction model very difficult.
Hence a characteristic number - the reference washcoat layer volume
- may be
introduced with which the conversion of converter surface based reaction rates shall be
simplified.
The reference washcoat layer volume
The reference washcoat layer volume is used to convert reaction rates and a particular set
of kinetic parameters considering the reference converter whose conversion behavior is
characterized by this parameter set. It is denoted by
and shall be defined as the ratio of
washcoat volume to total monolith volume of the reference converter.
can be interpreted
as a reciprocal measure of the noble metal density in the washcoat layer volume.
By taking into account some geometrical transformations, the reference washcoat layer volume
for layer ilay can be calculated with
(56)
where CPSM is the cell density per square meter calculated with CPSM = CPSI / (0.0254) .
The reference washcoat layer volume is used to scale the geometric surface area of a converter
to account for the reference converter's washcoat volume:
(57)
23
3. Theory
Tip: The reference washcoat layer volume determines the reference washcoat layer
volume (thickness) for which the kinetic parameters are valid. If one uses the same
kinetic parameter set, but varies the washcoat layer thicknesses and consequently
the washcoat layer volumes, one has to have the same value of
to obtain
reasonable conversion rates.
Example
An example shall demonstrate the effect of the reference washcoat layer volume in different
page [24]
layer configurations. Fig. 9
shows three catalysts A, B, and C with different washcoat
layer coatings. Only the species conversion in the coating called Diesel Oxidation Catalyst (DOC)
is considered. Unlimited diffusion is assumed and the same set of kinetic reaction parameters
page [23]
of the DOC is applied for all three catalysts. Eq.55
is solved for all species and the
conversion of species k, e.g. C3H6 is compared. In coating INERT present in catalyst C only
diffusion takes place (no chemical reactions).
Figure 9. Example for catalytic conversion in three different washcoat layers
The three samples have the following geometrical parameters:

Parameter
Catalyst A
(Reference
Converter)
Catalyst B
Catalyst C
Specific Converter
2
Surface (m conv)
DOC Washcoat Layer
3
Volume (m wcl)
INERT Washcoat
3
Layer Volume (m wcl)
2
-
To characterize the conversion of the three samples the following two cases shall be highlighted:
1. The absolute amount of noble metals is the same in all samples:
When assuming that the absolute amount of noble metals is the same in catalyst A, B and C
it can be expected that the conversion of C3H6 is the same for all three samples.
The reference washcoat layer volumes for the three samples are:
24
3. Theory
Comparing the overall reaction rate in the DOC layer one finds that all samples lead to the
same C3H6 conversion:
The same result would have been achieved if the reaction rate wouldn't have been
converted using the reference washcoat layer volume of the related reference converter:
2. The noble metal density is the same in all samples:

In the case of having the same noble metal density in the DOC coating of catalyst A, B and
C, the C3H6 conversion of catalyst A and C will be the same, whereas it will be twice as large
for catalyst B.
As the noble metal density is the same in all catalysts, the reference washcoat layer volume
for the three samples is the same, namely the one from catalyst A:
Comparing the overall reaction rate in the DOC layer one finds that the expectation is met
when using the proper reference washcoat layer volume:
The reason for this behavior can be found in the way how the kinetic parameters related to the
catalyst surface are transferred into the rates of reactions which take place in a certain washcoat
layer volume. The kinetic parameters contain the information of how many noble metals are
located within the washcoat layer. Using the same parameter set and calculating the specific
25
3. Theory
page [23]
reference volume for both catalysts, A and B, with Eq.56

, means that the same amount of
noble metals is distributed for catalyst A in volume
and for catalyst B in volume 2 . Although
the washcoat layer volume of catalyst B is twice as big as that of catalyst B, the noble metal
density is only half. Thus for comparison of washcoat layer coatings of varying thickness with the
same set of kinetic parameters, it is indispensable to use the same value of the specific reference
washcoat volume.
Related Information
Where can I find the reference washcoat layer volume of a catalyst?
3.1.6. General Chemical Reaction Rate Calculation

According to Coltrin et al. [12
page [95]
] a chemical reaction can be written in the general form

(58)
th
where are stoichiometric coefficients and is the chemical symbol for the k species. K is the
total number of species (gas phase and stored) in the system, I is the total number of chemical
reactions considered.
The stoichiometric coefficient of species k in reaction i is defined as:
(59)
The rate of production of species k is:
(60)
The reaction rate

rates:
of reaction i is defined by the difference of forward and backward reaction

(61)
, and
are the exponents of concentration of the gas phase species in reaction i. For
elementary reactions these exponents are equal to the stoichiometric coefficients:
(62)
The definition of ck,g depends on the phase the species is part of. For gas phase species ideal
gas is assumed.
(63)
For stored species the following definition is used:

(64)
The forward reaction rate constant

dependence:
is defined by the following Arrhenius temperature

(65)
26
3. Theory
For irreversible reactions the backward rate constant

is zero by definition. For reversible
reactions, the backward reaction rate is evaluated with the forward reaction rate and the
equilibrium constants as:
(66)
page [95]
is the equilibrium constant in concentration units for reaction i. Coltrin et al. [12
] notes
that in some cases there are experimental data that indicate the Arrhenius expression for the
reaction rate constant
is modified by the coverage (concentration) of some surface species, as
described by:
(67)
,
, and
are the three coverage parameters for the surface site species k and the reaction
i. The -term enhances the Arrhenius expression so that the pre-exponential factor A and the
activation energy E can be written as:
(68)
In general, the equilibrium constant

formation:
is obtained from the standard state Gibbs free energy of

(69)
where
(70)
(71)
Finally
is obtained from
via:
(72)
For the cases where no stored species are considered the second term in this equation becomes
'1'.
27
3. Theory
3.1.6.1. Sticking Coefficients
For some simple surface reactions, the rate of the reaction can be calculated via the 'sticking
coefficient' formulation. The sticking coefficient expresses the probability that adsorption of the
molecule on the surface takes place (sticking) when a collision occurs.
The sticking coefficient form of the rate equation is allowed for the simple case of a surface
reaction in which there is exactly one gas phase reactant species.
The sticking coefficient is calculated via the following expression:
(73)
The three parameters A i , b i , E i are the Arrhenius parameters, but in this case A i and b i are
dimensionless and E i is in (kJ/(kmolK)).
In order to convert the rate constants given in sticking coefficient formulation to the kinetic rate
constants
the following equation is used:
(74)
where Mk,g is the molecular weight of the reaction gas phase species, tot is the total surface site
concentration and m is the sum of all the stoichiometric coefficients of reactants that are surface
page [26]
species. The rate of progress is calculated using Eq.61
.
3.1.7. Transfer Coefficients

The FIRE/BOOST Aftertreatment Module calculates the transfer coefficients for mass ( j) and
heat ( ) inside the catalytic monoliths based on empirical relations for Nusselt and Sherwood
numbers.
Generally the following functional relations apply
(75)
where Re is the Reynolds number, Pr is the Prandtl number, and Sc is the Schmidt number. For
channel shaped monoliths dhyd represents the hydraulic channel diameter and l is the channel
length.
For granulated materials (undirected porosities) dhyd represents the characteristic pore length,
e.g. the solid particle diameter while l is meaningless in that case. The transport coefficients for
heat kh and species mass kk,m finally result from
(76)
where, g is thermal conductivity of the gas mixture and Dk,g is the diffusion coefficient of species
k in the gas mixture.
3.1.7.1. Transfer Coefficients for Directed Porosities
For laminar flow in circular catalyst channels, literature offers a plethora of functional
relationships to calculate the actual Nusselt and Sherwood numbers as a function of catalyst
length and operating conditions. Most of them are based on the definition of the dimensionless
Graetz numbers for heat and mass transfer:
(77)
28
3. Theory
3.1.7.1.1. Sieder/Tate
page [97]
FIRE/BOOST suggests the Sieder/Tate relationship (see Perry[56
]) as a default:
(78)
In addition to the Sieder/Tate approach, FIRE offers additions to the Nusselt/Sherwood relations.
3.1.7.1.2. Hausen
page [97]
The more general Hausen equation (Perry [56
]) is described by
(79)
3.1.7.1.3. Hawthorn
page [95]
The Hawthorn's equation which is suggested by more recent papers (i.e. Ahn et al. [1
]) is
described by:
(80)
3.1.7.1.4. Martin model

page [97]
VDI [64]
(Chapter Gb) suggests for the heat transfer of a hydraulic and thermal
page [96]
developing flow in a pipe a correlation from Martin. Kirchner and Eigenberger [30]
extend
this correlation also to describe the mass transfer between the gas phase and the solid wall
surface. The approaches are given by:
(81)
3.1.7.1.5. Constant and User Defined Transfer Coefficients

In addition to these, FIRE/BOOST offer the possibility to set constant values for kh and
kk,m. The FIRE user can also define his own correlation by using the user subroutine
use_cattra.f. The BOOST user can define his own correlation by using the user subroutine
cat_dimless_numbers.f90.
29
3. Theory
3.1.7.2. Transfer Coefficients for Undirected Porosities
FIRE offers the possibility to simulate the reactive flow through undirected porosities like packed
beds or granulated materials. These materials are represented by undirected porosities with
arbitrary flow direction through the pores. The following models for the heat and mass transfer
coefficients are available:
3.1.7.2.1. VDI Packed Bed
The transfer coefficient in a packed bed increases within the first particle layers and approaches
a final value rapidly. The heat transfer coefficient in packed beds consisting of spheres of uniform
size is much higher than that of a single sphere. The reason for this is the production of swirl
when the fluid flows through the interstices between the spheres.
page [95]
As described in the book for Baehr and Stephan [2]
, the averaged Nusselt number in the
packed bed is proportional to the Nusselt number of a single sphere Nusph:
(82)
The shape factor
depends on the fluid volume fraction
according to equation
(83)
page [30]
Eq.82
can be also applied for packed beds consisting of non-spherical particles. In
page [97]
VDI [64]
(Chapter Gh) one can found a list for the shape factors of different particle
geometries:
Table 3-4: Shape Factor of Packed Beds
Particle
valid for
Cylinder length L, diameter d
1.6
0.24 < L/d < 1.2
Cube
1.6
0.6
Raschig ring
2.1
Pr = 0.7, Sc = 0.6
page [95]
According to Baehr and Stephan [2]

page [30]
required for Eq.82
is calculated by
Pr, Sc
1300
the Nusselt number for a single sphere Nusph

(84)
The Reynolds number Re is calculated with the equivalent particle diameter dP and the interstitial
velocity vg, as described by
(85)
For non-spherical particles, dP is defined as the diameter of a sphere with the same surface area
as the particle. If the specific surface area GSA and the number of particles per unit volume nP
are known, dP is simple determined by
(86)
30
3. Theory
The Sherwood number for the mass transfer coefficient is calculated by applying the analogy
of heat and mass transfer by replacing Nusselt with Sherwood number as well as Prandtl with
Schmidt number. The Sherwood number of the packed bed is proportional to the Sherwood
number of the single sphere, as described by
(87)
The Sherwood number of the single sphere
can be calculated by
(88)
3.1.7.2.2. Constant and User Defined Transfer Coefficients

FIRE offers the possibility to set constant values for kh and kk,m. Furthermore, the FIRE user can
also define his own correlation by using the user subroutine use_cattra.f.
3.1.8. Spray - Reactive Porosity Interaction

page [30]
As previously mentioned in section Transfer Coefficients for Undirected Porosities

FIRE
offers the possibility to simulate the reactive flow through undirected porosities. This model also
called Reactive Porosity can be used to simulate devices such as coated wiremesh mixers or
catalysts where gas can flow, to some extent, in a radial direction. In such devices the interaction
with urea-water liquid sprays can be complex and requires models more detailed than a simple
stop of Lagrangian particles at porosity inlet.
The spray - reactive porosity interaction model is composed of three submodels:
The collision submodel checks the probability of collision between the Lagrangian particles
and the solid part of the porous medium.
The interaction submodel, when a collision occurs, considers the type of interaction
performed (deviation, splashing, deposition, )
The enhancement of evaporation and thermolysis in the porous medium and the
redistribution of evaporation energy sources to the solid part of the medium.
A user function cyuse_rpor.f has been added allowing self-modeling of spray-porosity
submodels.
3.1.8.1. The Collision Submodel
The modeling of the collision of a Lagrangian particle with the solid part of porous medium
page [97]
follows the lines of the O'Rourke particle collision model [55
]. More details about this
model can be found in the Spray Manual.
The porous surface is assimilated to a sphere of diameter
where
GSA is the geometrical surface area of the porosity and V the volume of the cell where the
droplet is located. The collision frequency between the wall and a droplet of diameter
is then
evaluated as:
(89)
where
is the droplet velocity. During a time step
, the spray particle motion is calculated
within a subcycling loop, each iteration of this loop being associated with a specific parcel time
step
.
Following O'Rourke, one assumes that the probability
that n collisions occur between the
droplet and the porous medium follows a Poisson distribution
(90)
31
3. Theory
Thus the probability of no collision is

where c is a calculation parameter. A random
number R is then computed to decide whether a collision takes place or not.
If 0 R P0 then no collision is calculated.
If R > P0 then the spray-porosity interaction submodel is applied.
The higher the parameter c is, the closer to zero is P0 and therefore the more probable is the
collision.
3.1.8.2. The Interaction Submodel
Once a collision between a particle and the porous medium is assessed, the interaction is treated
page [96]
following the lines of the Kuhnke 46
wall-interaction model (especially developed for the
interaction of urea-water mixture, see the Spray Manual).
The Kuhnke model considers four alternative treatments of the interaction depending on the
values of two parameters (as shown in the following figure):
(91)
Where We is the Weber number and La the Laplace number.

Figure 10. Regime Map for Spray-Wall Interaction According to Kuhnke
In the porous medium, the role of Twall is played by the solid temperature Ts.
One cannot use the wallfilm model within the reactive porosity because the liquid film must
be generated on the wall boundary faces of the mesh while the porous domain is essentially
composed of internal faces and cells. Therefore the modeling of deposition is not easy. In a
first approximation, the regimes lying below the adimensioned temperature T* - which include
deposition - are neglected and we assume that a particle undergoes only rebound or thermal
breakup.
In the case of thermal breakup, one assumes that the whole mass of the incident particles
goes into the secondary droplets. One then uses the Kuhnke correlations to estimate the mass,
diameter and velocity of these droplets. Mass conservation is ensured by adapting the number of
droplets in parcel in the secondary droplets. The number ns of secondary droplets per collision is
a calculation parameter.
The angle of the collision is calculated randomly by a Gaussian law assuming the normalto-the-wall collision is the most probable (top of the Gaussian curve). This angle is used for
the determination of several characteristics of the rebound/secondary droplets. However, the
direction of the droplet extracted from this estimation is not directly used because the probability
to obtain droplets moving back to the inlet would be too high and this is not realistic. Instead a
transformation is performed, imposing that the direction of the droplet(s) after collision is oriented
with a maximum angle max from the gas direction. The max angle is reached when normal
collision is selected from the Gaussian law (a in the following figure). On the other hand the angle
is zero when a tangential collision occurs (b in the following figure). This generates a cone of
possible directions with the gas direction as the centerline and the angle selected randomly from
the Gaussian law. Furthermore the direction of the rebound/secondary droplets orthogonal to the
gas direction is calculated randomly.
32
3. Theory
Figure 11. Droplet Direction after Collision in Porous Medium
left: angles calculated from Gaussian law, right: angles used in the interaction submodel
3.1.8.3. Enhancement of Evaporation & Energy Redistribution
In some devices that can be modeled via the reactive porosity approach - such as wiremesh
mixers - the spray evaporation is enhanced compared to the evaporation level in free gas flow. In
FIRE the spray model includes evaporation and thermolysis enhancement parameters which act
on reactive porosity regions and can be modified by the user.
Using these evaporation enhancement parameters can lead to a rapid decrease of gas
temperature and consequently to a quite limited thermolysis of urea. In order to reduce this side
effect, one takes into consideration the idea that the energy used to evaporate the liquid might
come partly from the solid and partly from the gas.
The spray energy source added to the gas enthalpy ( ) equation is calculated as follows:
(92)
The first term on the right hand side is the enthalpy source associated to the gain of vapor
mass. Its numerical discretization is implicit. The second term Senerg is the enthalpy source
exchanged between the liquid and gas phases, including the heat exchange due to the difference
of temperature between liquid and gas, and to the latent heat of evaporation. The numerical
treatment is explicit.
The redistribution of the source term to gas and solid enthalpy equations reads:
(93)
where is the porosity (gas volume fraction) and e is a tuning parameter. The function f is
continuous with regards to both and e. For example, for =0 (full solid) the function is zero and
all energy required for the evaporation is extracted from the solid and vice versa for =1 (full gas).
For e =0, the function equals 1 and all energy is extracted from the gas. For high values of e,
the function tends to zero.
Note that this treatment influences only the sources terms of the gas and solid enthalpy
equations. The spray evaporation routine, which makes use of the gas enthalpy and gas
temperature and modifies them locally, is not changed with respect to the use of solid enthalpy.
3.1.9. Nomenclature
Units
a
Constant in the laminar friction approach
(-)
ai
Arrhenius parameter
(variable)
am
Polynomial coefficient of radial temperature shape function (variable)
33
3. Theory
A
Temperature Dependency Factor
(-)
Ai
Pre-exponential factor of the rate constant of reaction i
(variable)
AD
Darcy Constant
(kg/(m s))
AS
Surface of the solid part in a computation cell
(m )
2
2
Awcl,spec Specific reactive surface area per unit volume washcoat
(m _cat/m _wcl)
Constant in the laminar friction approach
(-)
bi
Temperature exponent in the rate constant of reaction i
(-)
ci
Arrhenius parameter
(kJ/kmol)
Concentrations of species k in the reactive surface layer
(kmol/m )
ck,g
Concentration of species k in the gas phase
(kmol/m )
cp,k
Specific heat at constant pressure of species k in the gas

phase
(kJ/(kmolK))
cp
Specific heat at constant pressure of the entire gas phase
(kJ/(kmolK))
cp,s
Specific heat of the solid phase
(kJ/(kgK))
CPSI
Number of channels per square inch
(1/in )
CPSM
Number of channels per square meter
(1/m )
Diameter
(m)
dmat
Diameter of the insulation mat
(m)
dmon
Diameter of the monolith
(m)
dP
Solid particle diameter
(m)
dshell
Diameter of the shell
(m)
Dk,g
Diffusion coefficient of species k in gas mixture
(m /s)
Deff
Effective mean diffusion coefficient
(m /s)
dd
Droplet diameter
(m)
dp
Equivalent diameter of solid part in the porous medium
(m)
Ei
Activation energy of the rate constant of reaction i
(kJ/kmol)
Shape factor for packed beds
(-)
Fo
Forward reaction order
(-)
Anisotropic heat conduction factor
(-)
GSA
Geometrical surface area (=reactive surface area) of the

catalyst
(m /m )
Gzmass
Graetz number for mass transfer
(-)
GSA
Geometry surface area of the catalyst (=atrans)
(m /m )
hg
Enthalpy of the entire gas phase
(kJ/kmol)
hk,g
Enthalpy of species k in the gas phase
(kJ/kmol)
ck
34
3
3
2
2
3. Theory
Hf,k
Heat of formation of the species k
(kJ/kmol)
Hk
(kJ/kmol)
hi
Heat of reaction i
(kJ/kmol)
Hi
Enthalpy of reaction i
(kJ/kmol)
kh
Heat transfer coefficient
(W/(m K))
kk,m
Mass transfer coefficient of species k
(m/s)
kf i
Forward rate constant of reaction i
(variable)
kr i
Backward rate constant of reaction i
(variable)
kout
Heat transfer coefficient to the environment
(W/(m K))
K-number (adimensioned)
(-)
Anisotropic heat conduction matrix
(W/(mK))
Kci
Equilibrium constant in concentration units for reaction i
(variable)
Kpi
Equilibrium constant in pressure units for reaction i
(variable)
Channel, monolith length
(m)
La
Laplace number
(-)
Sum of all stoichiometric coefficients
(-)
Evaporated liquid mass
(kg)
Mg
Molar mass of the entire gas phase
(kg/kmol)
Mk,g
Molar mass of the species k in the gas phase
(kg/kmol)
Normal Vector to the surface cell
(-)
ns
Number of secondary droplets after collision
(-)
nP
Particle number density
(1/m )
Cell density
(1/in ), (1/cm )
Nu
Nusselt Number
(-)
OFA
Open frontal area of the catalyst (=fluid volume fraction
pg
Pressure
(Pa)
P0
Probability of no collision
(-)
Pn
Probability that n collisions occur
(-)
Pr
Prandtl number
(-)
Rate of progress of reaction i
(kmol/(m s))
Heat flux
(W/(m K))
Rotation matrix
(-)
Radial heat loss flux
(W/m)
g)
(m /m )
35
3. Theory
r
Radial coordinate
(m)
General reaction source term
(kmol/(m s))
Reaction rate of reaction i per catalyst surface
(kmol/(m _cats))
Reaction rate of reaction i per washcoat unit volume
(kmol/(m _wcls))
Reaction rate of reaction i per catalyst unit volume
(kmol/(m _cats))
Reaction rate of species k
(kmol/(m s))
Radius of the monolith
(m)
Universal gas constant
(kJ/(kmolK))
Re
Reynolds number
(-)
Ro
Backward reaction order
(-)
Monolith repeat thickness
(m)
Surface of the solid part of a computational cell
(m )
Sg
Gas enthalpy source term (from spray evaporation)
(W)
Ss
Solid enthalpy source term (from spray evaporation)
(W)
Senerg
Spray enthalpy loss due to evaporation
(W)
Sk
Entropy of species k
(kJ/(kmolK))
Sr
Energy source term
(W)
Sw,k
Mass source term of the species k
(kg)
Sc
Schmidt number
(-)
Sh
Sherwood number
(-)
Entropy of reaction i
(kJ/kmol)
Time
(s)
Droplet calculation time step
(s)
Tenv
Environment temperature
(K)
Tg
Gas temperature
(K)
Ts
Solid temperature
(K)
Tsat
Saturation temperature
(K)
Twall
Wall temperature
(K)
T*
Adimensioned solid temperature
(-)
ud
Droplet velocity
(m/s)
vg
Mean mass weighed gas velocity
(m/s)
Si
t
td
36
3. Theory
vk,g
Velocity of the species k in the gas phase
(m/s)
vk,g
Diffusive velocity of the species k in the gas phase
(m/s)
Volume of a computational cell
(m )
Vg
Volume of a computational cell (gaseous part)
(m )
Vs
Volume of a computational cell (solid part)
(m )
Specific reference volume of the washcoat layer
(m /m )
Specific volume of the washcoat layer (per catalyst unit

volume)
(m /m )
We
Weber number
(-)
yk,g
Molar fraction of species k in the gas phase
(mol/mol)
Spatial coordinate in Cartesian coordinates
(m)
Length of a calculation cell
(m)
3
3
3
3
Greek Letters
c
User-defined collision factor
(-)
User-defined energy redistribution factor
(-)
out
Heat transfer coefficient between shell and environment
(W/m )
Sticking coefficient of the reaction i
(-)
Total surface site concentration
(mol/m )
Monolith total wall thickness
(m)
wall
Monolith wall thickness
(m)
wcl
Washcoat layer thickness
(m)
Fluid volume fraction in catalyst (=open frontal area OFA) (m /m )
Surface coverage parameter of surface site species k
(-)
Solid volume fraction in catalyst
(m /m )
Porosity of the washcoat layer (void fraction)
(-)
(-)
Friction factor
(-)
Fanning friction factor
(-)
Symbol for the species k
(-)
mat
Thermal conductivity of the insulation mat
(W/(mK))
Thermal conductivity of gas
(W/(mK))
Thermal conductivity of solid
(W/(mK))
tot
s
wcl
k
37
3. Theory
Thermal conductivity of the shell
(W/(mK))
Heat conduction matrix
(W/(mK))
Viscosity
(Pas)
(-)
k,g
density of the species k in the gas-phase
(kg/m )
Density of the entire gas phase
(kg/m )
Solid density
(kg/m )
Collision frequency
(-)
Stoichiometric coefficient of species k in reaction i
(-)
Surface coverage fraction
(-)
Maximum deviation angle authorized within sprayporosity interaction
(deg)
Site density
(kmol/m )
Tortuosity of the washcoat layer
(-)
shell
i,k
max
wcl
3
3
3
Indices
38
ambient
Ambient
Bulk gas
cat
Catalyst
Darcy
Diffusion
eff
Effective
env
Environment
Forward
Gas
Heat
hyd
Hydraulic
Reaction index
Total number of reactions
ilay
Washcoat layer index
Total number of species
Kgas
Number of gas species
Kstor
Total number of stored species
Layer at the reactive surface
3. Theory
lam
Laminar
Lay
Total number of washcoat layers
loss
Radial heat loss
Index of radially distributed channels and polynomial

coefficients
mass
Mass
mat
Insulation mat
mon
Monolith
Total number of coefficients in polynomial fits
out
Outside
por
Pore
Reverse
rad
Radial
reac
Reaction
Solid substrate
shell
Shell
sph
Sphere
stor
Storage
tot
Total
trans
Transfer
turb
Turbulent
wall
Wall
wcl
Washcoat layer
3.2. Particulate Filter Model

Availability
BOOST AT: Particulate Filter
page [224]
FIRE: Particulate Filter Specification
page [144]
3.2.1. Introduction
Modeling and numerical simulation of diesel particulate filters (DPF) has been performed for
page [96]
many years. Konstandopoulos et al. [39
] presented an overview of the state-of-the-art and
progress in diesel particulate filter simulation. The models reach from simple analytically solvable
page [96]
page [97]
pressure drop correlation (e.g. Konstandopoulos et al., [41
]; Ogyu et al., [52
])
over a broad variety of 1D filter flow and regeneration models to 3D models considering one
page [96]
representative pair of filter channels with CFD methods (e.g. Konstandopoulos et al. [43
];
page [95]
Guo and Zhang, [18
]). Focusing on 1D models in literature, one can roughly distinguish
between different approaches describing the DPF flow and different concepts to capture the
page [95]
effect of soot regeneration. Bissett [9
] presented a steady-state and isothermal flow
39
3. Theory
model assuming that the thickness of the soot layer is small compared to the channel width.
page [96]
page [96]
Koltsakis and Stamatelos [31
] or Konstandopoulos et al. [38
] chose the same
page [97]
simplification in their publications. Mohammed et al. [51
] applied a model from Huynh
page [96]
page [97]
et al. [24
] considering the impact of depth and cake filtration (see Opris [54
])
page [95]
regimes on the pressure drop during transient loading phases. Gaiser and Mucha [16
]
investigated the influence of ash and different ash distributions on the filter pressure drop. A
regeneration model considering bare trap, and catalytically supported regeneration mechanisms
page [96]
page [96]
was applied by Konstandopoulos et al. [38
]. Millet et al. [49
] presented a soot
page
oxidation mechanism taking into account the impact of fuel additive. Haralampous et al. [19
[95]
] extended a soot regeneration approach by catalytic conversion reactions as they take place
in the wall of coated filters.
The Particulate Filter (PF) model implemented in BOOST/FIRE combines in one overall solution
the most detailed and pragmatic approaches for filter flow, soot filtration and regeneration
proposed by several different research groups in the literature. In addition, the model offers
extended approaches to take into account the influence of ash and asymmetric channel
structures.
3.2.2. Overall Modeling Concept

The geometrical situation for a squared cell PF given by a pair of inlet and outlet channels loaded
with soot and ash is sketched in the following figure. The inlet channel is plugged at the end of
the filter and the outlet channel is plugged at the inlet.
BOOST/FIRE can handle many different inlet channel geometries, e.g. squared, hexagonal,
octagonal, n-gonal, rectangular, etc. shaped channels. For the squared cell PF in the following
figure, the diameters of the inlet channel and outlet channel are given by d1 and d2, respectively.
Figure 12. Pair of PF Channels
As shown in the sketch, soot is split into two distinct layers a depth filtration and a cake filtration
layer and therefore the model distinguishes between soot located within the porous filter wall
and soot forming a cake above it. With the introduction of distinct depth and cake layer balance
equations the regeneration behavior of coated filters can additionally be modeled in a more
precise way. An increased soot combustion rate can be simulated in the depth filtration layer
by applying catalytically supported regeneration mechanisms. As soon as the amount of soot
in the depth layer is smaller than the maximum load, two different approaches can be chosen.
Either soot from the cake layer slides down and therefore also converts catalytically, or the cake
layer remains and cavities develop until the entire depth layer is converted. The second approach
typically shows smaller overall conversion rates since only the amount of soot in the depth layers
is exposed to the faster catalytic reaction scheme.
40
3. Theory
Ash, which may be present in aged filters, is treated in the model as ash plug at the end of the
inlet channel, as ash cake layer over the entire length of the filter, or as combination of both.
The presence of an ash layer increases the overall pressure drop as there is additional flow
resistance and a reduced free frontal surface in the inlet channel. In models where soot needs
to be described by a depth and cake filtration layer, the ash layer can be understood as barrier
between the two soot layers. Thus, soot cannot be deposited in the depth filtration layer as soon
as an ash layer is present. The existence of an ash plug leads to a reduced effective filtration
length and therefore to an increased pressure drop. The effective filtration length is also reduced
by the length of the inlet and outlet plugs. Compared to the entire length, these two lengths are
typically negligible. In order to provide a most generic model, they are included in BOOST/FIRE.
Assuming that radial gradients (within the channels and the entire monolith) are of minor
importance, a transient 1D model in axial direction z is sufficient to describe the entire thermo
and fluid dynamics.
A comparison of the time scales given by the entire filter system, in particular by the flow
velocities and by the growth of the soot layer, reveals that the gas phase processes can be
assumed as quasi-steady. Thus, the present model distinguishes between two sub-models for:
filter flow
soot deposition/ regeneration
The two sub-models, discussed in the following, are also treated separately in their numerical
solution procedures. The individual solutions are updated on a given time step basis and coupled
page [57]
with the help of a lumped filter model (see Section Modeling Glueing Zones in SIC PFs
).
3.2.2.1. Cell Structures of Particulate Filters
The Honeycomb-type cell structure of particulate filters consist of hundreds (thousands) of
individual channels. The most common PF types have squared inlet and outlet channels, as
shown in the following figure. There, the numbers of inlet and outlet channels are identical and
the geometry is defined by the channel diameters d1 and d2, respectively.
In the case of filters composed of individual segments, like the SiC filter, the growth of ash/soot
behaves differently depending on the location of the considered inlet channel. Inlet channels
directly adjacent to the cement stripes have either three or, if they are located in the corners, two
active filtration walls. Consequently, the PF model should be able to consider the impact of the
different channel geometries on loading and regeneration.
Figure 13. PF Structure made of Single Segments
The PF model of BOOST/FIRE can handle many different channel geometries. While the channel
shape of the outlet channels guiding the gas out of the PF is of minor importance, the channel
shape of the inlet channels is significant, since it determines the formation and structure of the
soot and ash layers. Thus, for the correct calculation of the soot and ash heights, a detailed
specification of the inlet channel geometry is necessary. For the calculation of the outlet channel
flow velocity, the heat transfer and the outlet channel pressure drop, it is enough to specify
the outlet channel cross-section and the outlet channel perimeter. The general PF approach
of BOOST/FIRE can handle any inlet channel geometry which can be reproduced by multiple
reflection of a general quadrilateral (see the following figure), here called General Symmetry
Element (GSE). The GSE is the geometrical base of all PF channel geometries in BOOST/FIRE.
The following figure shows the GSE and the unity cell for a PF with octagonal inlet channels. The
unity cell determines the smallest repetitive element for reflection to represent the PF geometry
consisting of inlet and outlet channels.
41
3. Theory
In the present example the unity cell is defined by a square and contains a single outlet channel
and a single inlet channel (four times one fourth of an inlet channel). The general symmetry
element of the octagonal inlet channel is drawn on the right hand side in the following figure. It
is defined by the center corner angle + , the right corner angle , the left corner angle , and
the side lengths on the wall, l1 and l2. The octagonal inlet channel requires eight GSEs to obtain
the specified geometry. Thus, the number of general symmetry elements per inlet channel nC is
eight.
Figure 14. Unity Cell and General Symmetry Element in a PF with Octagonal Inlet Channels
Another example for hexagonal inlet and outlet channels is shown in the following figure. The
unity cell is an equilateral hexagon containing a single outlet and two inlet channels. The inlet
channel with the side lengths, a and b, is produced by reflecting the GSE six times. PFs with
page [95]
hexagonal channel shape are further discussed by Becker et al. [5
].
Figure 15. Unity Cell and General Symmetry Element in a Hexahex PF
By variation of the specification parameters of the general symmetry element, one can
obtain many different inlet channel geometries, e.g. squared, hexagonal, octagonal, n-gonal,
rectangular, etc. The following figure shows the soot and ash layers in an arbitrary general
symmetry element where sc and ac represent soot cake and ash heights respectively. sd
represents the soot height in the depth filtration layer. The free perimeter of the empty inlet
channel is defined by the equation
(94)
and the cross-section of the inlet channel is defined by the cross-section of the single general
symmetry element AGSE and the number of GSE per inlet channel nC, as described by
(95)
To consider the case where not the entire side length is available for filtration, the reduced side
lengths and are applied. They can be expressed as fraction of the actual side lengths, as
described by
(96)
where Feff,1 and Feff,2 are filtration efficiency factors. These factors are model parameters and
allow to take into account the reduced soot and ash deposition along channel walls which
are not located adjacent to an outlet channel. For example, since in the inlet channel of the
Hexahex PF, depicted in the previous figure, is located adjacent to another inlet channel, it can
be expected that only a fraction of its side length is used for filtration.
42
3. Theory
Figure 16. Soot and Ash Layers in the General Symmetry Element
The next two figures show the general symmetry elements together with the soot and ash layers
for selected types of inlet channels.
The following figure demonstrates that the three different channel types in segmented PFs
leading to four, three, and two active filtration walls can be applied by adequate specifications of
the GSEs.
Figure 17. General Symmetry Elements of PF Inlet Channels with 4 (left), 3 (middle), and 2 (right) Filtra
The following figure shows the GSEs for two different hexagonal and for one octagonal inlet
channel.
Figure 18. General Symmetry Elements of Hexagonal PF inlet Channels a-b-a-b-a-b (left), a-a-b-b-a-a (m
The following table gives an overview of the different channel geometries and their specification
parameters, which can be specified by the GSE approach in the PF model of BOOST/FIRE.
Table 4-1: GSE Parameters for Different Inlet Channel Geometry Types
Nr.
Inlet channel
geometry type
nc
l1
Square (a a a a)
90
90
90
Rectangular (a b a b)
90
90
90
Hexagonal (Hexahex)
(a b a b a b)
60
90
90
l2
43
3. Theory
a
90
60
90
45
90
90
90
67.5
Hexagonal Hex3
(a a b a a b)
Octagonal, alternating
(a b a b a b a b)
Octagonal, double
side (a a b b a a b b)
N-gonal, equilateral
(a a . . . . . a)
90
90
N-gonal, alternating
a b (a b a . . . . b)
90
90
Square, 2 sided (a a)
10
Square, 3 sided (a a a)
11
Rectangular, 2 sided (a b)
12
Rectangular,
3 sided (a b a)
67.5
90
90
90
90
90
90
90
90
90
90
90
90
Based on the inlet channel geometry, given by the general symmetry element, the PF solver of
BOOST/FIRE determines the free channel cross-section. Furthermore, for a given ash mass
distribution overlain with a soot mass distribution (varying during the loading and regeneration
process), the heights of the soot and ash layers are calculated. The layer heights strongly
influence the transition velocity of the exhaust gas through the filter wall and consequently the
pressure drop of the PF as well as the progress of the regeneration.
3.2.2.2. Main Geometry Parameters of Particulate Filters
The cell density of a PF is defined by the CPSI number indicating the total number of Channels
Per Square Inch. One can distinguish between the cell density of the inlet channels CPSIinl and
the cell density of the outlet channels CPSIout, where the sum has to satisfy the equation
(97)
The cell density per square meter CPSM is defined by
(98)
In general a unity cell contains Iinl inlet channels and Iout outlet channels. Consequently the
CPSM numbers of the inlet and outlet channels are determined by the equations
(99)
and
(100)
44
3. Theory
page [44]
By replacing CPSM with CPSI, Eq.99

and Eq.100
densities per square inch, CPSIinl and CPSIout.
The cross-section of the unity cell can be calculated by
page [44]
can be also applied for the cell
(101)
The open frontal area of all inlet channels is determined by

(102)
and the open frontal area of the outlet channels is given by

(103)
The total open frontal area is obtained from the sum of OFAInl and OFAOut, as described by
(104)
The heat transfer between solid and gas as well as the wall flow are mainly influenced by
the overall geometrical surface area (GSA) of the PF. For the determination of the GSA the
perimeters of both, the inlet and outlet channels are considered. The GSA of all inlet channels is
described by
(105)
and the GSA of the outlet channels is given by

(106)
The total geometrical surface area is obtained by the sum of the individual GSAs for inlet and
outlet, GSAInl and GSAOut, as described by
(107)
3.2.2.3. Squared Cell Channels

Symmetric or asymmetric square-shaped channels represent the most common geometry in
particulate filters. This section discusses the geometry parameters of the selected channel
shape. Other inlet channel geometries, e.g. hexagonal or octagonal have to be treated
analogously.
As sketched in the following figure, two different channel diameters are required to describe
asymmetric channel structures. In addition, although it is not commonly used for particulate
filters, a washcoat thickness is considered in the set of equations given below.
45
3. Theory
Figure 19. Squared Cell PF with Asymmetric Cell Structure
As shown, the total thickness of the monolith's wall
is given by
(108)
where w is the thickness of the substrate wall and wc is the thickness of the washcoat. The
repeat distance s for structures with different channel diameters is given by
(109)
and determines the side length of the unity cell. d1 and d2 represent the diameters of the inlet and
outlet channel, respectively. The cross section of the unity cell simply equals
(110)
and the perimeters of the inlet and outlet channels are described by
(111)
The numbers of inlet and outlet channels per unity cell, Iinl and Iout, are two, respectively. By
page [44]
page [45]
page [46]
combining Eq.99
, Eq.101
and Eq.110
, one obtains the correlation between
the cell density and the cell distance s by the equation
(112)
With the help of the channel diameter ratio

(113)
the hydraulic diameter of both channels can be evaluated using

(114)
With the calculated hydraulic diameters BOOST/FIRE further evaluates the open frontal area
(OFA) and the geometric surface area (GSA) with respect to the inlet channel, with respect to the
page [45]
page [45]
outlet channel and with respect to both channels. Based on Eq.102
, Eq.103
and
page [45]
Eq.104
the open frontal areas are described by
(115)
46
3. Theory
and the geometrical surface areas, based on Eq.105

can be calculated by the equations
page [45]
, Eq.106
page [45]
and Eq.107
page [45]
(116)
The OFA considering both channel diameters defines the solid fraction of the filter that is used in
the energy balance equations. The GSA is used to specify the heat transfer between the gas and
solid phase.
3.2.2.4. Soot and Ash Layer Geometries of Squared Channels
This section describes the layer geometries leading to correlations for the soot and ash heights
of the squared channels. The correlations for other inlet channel geometries, e.g. hexagonal or
octagonal, are derived in an analogous manner.
page [48]
The solution of the filter wall flow model (see Section Filter Flow Model
) and soot/ash
deposition and regeneration model (see Section Deposition and Regeneration of Soot and
page [52]
Ash
) requires a correlation between the soot/ash loading (mass per filter volume) and
the height of the soot depth layer, ash and soot cake. These values depend, beside the above
mentioned geometrical issues, on the number of active filtration walls per inlet channel. For
PFs made out of cordierite the value of active filtration walls per inlet channel is normally four. If
SiC PFs are considered, this value depends on the position related to the glueing stripes (e.g.
page [41]
cement) which connect the single segments. As shown in Fig. 13
, inlet channels which
are directly adjacent to the cement stripes have either three or, if they are located in the corners,
two active filtration walls. Inlet channels which are not in close vicinity to the glueing stripes have
four filtration walls.
Simple geometrical considerations are applied to calculate the heights of the soot depth, ash and
soot cake layer considering these geometrical constraints.
The height of the soot in the depth filtration layer of a channel with 4 filtration walls is given by
(117)
where msd is the soot loading in the depth layer, Afront represents the frontal surface of the filter.
n1 is the number of inlet channels (four, three, or two), sd is the packing density of the soot in the
depth layer, nfw is the number of active filtration walls and d1 represents the diameter of the inlet
channel. The soot packing density in the depth layer is derived from the maximum depth filtration
loading and the corresponding depth layer thickness. Thus, this density should to be viewed as a
scaling factor rather than as a real physical density value.
page [50]
Assuming that the cake layers of soot and ash form a trapezoidal shape (see Fig. 20
), the
soot cake height for an inlet channel is given by
(118)
47
3. Theory
where msc is the soot cake loading, and sc represents the packing density of the cake. mac,layer
is the local ash loading deposited in the ash layer and ac represents the packing density of the
ash cake. The geometrical factors Fnfw,1 and Fnfw,2 depend on the number of active filtration walls
in the inlet channel. Fnfw,1 is 1 for four filtration walls, 1.5 for three filtration walls and 2 for two
filtration walls. The corresponding values for Fnfw,2 are 1, 2 and 4 respectively.
The height of the ash layer ac required in this equation can be further derived from
(119)
The amount of ash in the layer is calculated by the total amount of ash, mac, and a layer-plugdistribution factor lpd. This factor is defined by
(120)
The amount of ash in the plug is consequently given by

(121)
With the known ash load in the plug, the length of the plug lash-plug is calculated. It is
(122)
where VPF is the volume of the entire filter and OFAinl represents the open frontal area evaluated
page [46]
with respect to the inlet channel diameter (see Eq.115
). The calculated ash plug length
page [40]
together with any specified length of inlet/outlet plugs (see Fig. 12
) is also used in order to
derive the effective filtration length in the PF.
3.2.3. Filter Flow Model

page [40]
As sketched in Fig. 12
, the entire filter can be split into several flow regions. These are
regions for the inlet/outlet flow, regions for the channel flow neighboring plugs and the region
for the effective filtration flow. The first two regions are described by algebraic corrections
page [51]
summarized in Section Overall Pressure Drop and Pressure Drop Contributions
. The
latter is described by 1D steady-state balance equations of continuity and momentum for a
representative pair of inlet and outlet channels.
3.2.3.1. 1D Continuity and Momentum Balance
3.2.3.1.1. General Conservation Equations
The steady-state continuity equations of the gas phase in the inlet and outlet channel is
(123)
(124)
where g,n is the density of the gas phase and vg,n is the gas velocity in the inlet (n=1) and outlet
(n=2) channel, respectively. z is the spatial coordinate in axial direction.
48
3. Theory
AF,n represents the free channel cross section that is available for the gas flow. This cross
section is constant in the outlet channel but changes in the inlet channel depending on the local
height of the ash and soot cakes. It is essential to have AF,1 inside the spatial derivative. Soot
loadings up to 20 g/l lead to significant reductions of the free inlet channel cross-section (see
page [96]
Millet et al. [49
]) and therefore the complete neglect of the cake height may lead to oversimplified models.
PS,n is the wet perimeter of the free channel cross section of the nth channel. This value is
constant in the outlet channel but also changes in the inlet channel as a function of the cake
height. vw,n represents the wall velocity lateral to the axial direction. The difference between the
wall velocity of inlet vw,1 and of the outlet channel vw,2 at the same axial position can be derived
by continuity considerations as discussed later in this section.
The steady-state momentum balance equations of the gas phase in the pair of channels is given
by
(125)
(126)
where g,n represents the pressure in the inlet and outlet channel, respectively. The frictional
pressure loss along the channels is approached as a linear function of the local channel velocity
page [49]
scaled by a friction coefficient Fn and the dynamic viscosity . The last term of Eq.125
describes a momentum sink due to mass sinks in the inlet channel. The term can be understood
as additional contribution to the channel friction and therefore is often dropped in literature.
Nevertheless, omitting this term in inviscid flows (F1 1) leads to an increase of the stagnation
pressure over the filter length, and therefore breaks the second law of thermodynamics.
3.2.3.1.2. Squared Channel Structure
Under the assumption of a squared cell structure, the free channel cross section and the wet
perimeter of the two channels are derived from geometrical considerations according to
(127)
(128)
(129)
(130)
dn is the diameter of the individual channels. sc and ac represent the heights of the soot and ash
cake and Fnfw,A, Fnfw,B and Fnfw,C are again geometrical factors, which distinguish between inlet
channels with four, three and two active filtration walls. The corresponding values for a channel
with four, three or two active filtration walls are 4, 3 and 2 for Fnfw,A , 8, 4, and 2 for Fnfw,B and 4, 2
and 1 for Fnfw,C, respectively.
page [43]
page [43]
For non-squared channel geometries (see Fig. 17
and Fig. 18
), the required
geometrical parameters, AF,1, AF,2, PS,1, and PS,2, are determined in an analogous manner.
3.2.3.2. Wall Flow and Wall Pressure Drop
The inlet and outlet channels are connected by the porous wall through which the gas passes,
whereupon the filtered soot builds a depth filtration and cake layer. This porous media flow
is described by Darcy's law assuming that the pressure drop is a linear function of the local
49
3. Theory
flow velocity. For squared channels, the cake (ash or soot) builds a trapezoidal shape, as
sketched in the following figure. Deviations from this cake geometry, given especially in the
corners of non-squared channels, are lumped into the trapezoidal shape. This approximation
seems reasonable since the cake grows over the entire internal surface area of the inlet channel
page [97]
(compare experimental investigations from Ogyu et al., [52
]). This issue is also addressed
page [96]
in more detail by Konstandopoulos et al. [39
], who concluded that the flow follows the path
with the lowest resistance which is not necessarily the smallest geometrical distance between the
inlet and outlet channel.
Figure 20. Soot and Ash Cake
Assuming that changes of the gas density are negligible over the cake height, a continuity
consideration leads to the flow velocity expressed by
(131)
where x describes the coordinate from top of the cake down to the wall. The wall velocity entering
the outlet channel is one solution of the previous equation where additionally changing gas
densities in the inlet and outlet channel are taken into account
(132)
The total 'wall pressure drop' is the sum of individual pressure drops given by the wall, a soot
depth filtration layer, an ash cake layer and a soot cake layer. The application of Darcy's law over
the different layers with their individual flow velocities leads to
(133)
where kw, ksd, kac and ksc represent the permeability of the wall, the soot depth layer, the
ash cake and soot cake layer, respectively. Assuming that the depth filtration height is small
compared to the entire wall thickness, the latter is held constant in the applied pressure drop
correlation.
Soot Permeability
page
When setting the soot permeability to "Formula" in the GUI, ksc is calculated according to [41
[96]
]:
50
3. Theory
(134)
where f( ) is the Kuwabara function, is the porosity, dprimary is the primary particle diameter,
SCF is the Stokes-Cunningham Factor, Kn the Knudsen number and the gas mean free path.
is evaluated using the following equation:
(135)
where
is the kinematic viscosity of the exhaust gas, and MW is the molecular weight.
3.2.3.3. Overall Pressure Drop and Pressure Drop Contributions

page [48]
page [50]
The set of flow model equations (Eq.123
to Eq.133
) can be solved together with the
following four boundary conditions
(136)
(137)
(138)
(139)
where the inlet velocity and filter back pressure are assumed to be known. The geometrical
situation leads to the boundary conditions of the velocities in the inlet and outlet channel. The
inlet velocity at the end of the inlet channel, and the outlet velocity at the beginning of the outlet
page [48]
page [50]
channel is zero. The solution of Eq.123
to Eq.133
leads to the spatial distribution
of the velocities, pressures in the inlet and outlet channels (vg,1(z), vg,2(z), p g,1(z), pg,2(z)), and of
the wall velocity vw(z).
The pressure drop over the entire effective filtration length is one solution of the calculated
pressure profiles. It is given by
(140)
where p g,1 (z = 0) is the inlet channel pressure at the inlet and p g,2 (z = leff)is the outlet channel
pressure at the end of the effective filter length. This pressure drop can be further split into its
individual contributions.
Therefore, the different pressure drops over the wall, soot depth layer, ash, and soot cake (see
page [50]
Eq.133
) are simply evaluated as mean values over the effective filter length. The viscous
pressure drop of the inlet and outlet channel is given by
(141)
(142)
51
3. Theory
where the pressure differences from one position z in the filter to inlet and outlet, respectively,
are evaluated and averaged over the entire effective filter length.
Outside the effective filtration length there are two regions where pure channel flow can be
assumed. This is the entrance region in the inlet channel adjacent to the inlet channel plug and
the rear region in the outlet channel neighboring the outlet and ash plug. Assuming laminar flow,
the pressure drops for both regions are given by
(143)
(144)
where is a general channel shape factor. For squared channels is typically 0.89, for
hexagonal channels 0.95, and for octagonal channels 0.98.
is the length of the inlet and
outlet plug and
represents the length of the ash plug.
At the inlet and outlet of the filter, changing cross sections lead to contraction and expansion
effects of the flow. In order to describe additional pressure losses caused by the flow acceleration
and slowdown, two correlations are considered in the present model. These are
(145)
(146)
where the given dynamic pressure is scaled by a general friction loss coefficient .
The total pressure drop over the entire filter is simply the sum of the individual pressure losses
page [51]
page [52]
given by Eq.140
to Eq.145
. The pressure drops given by the plug regions are
typically small compared to the proper filter pressure drop.
The inlet and outlet pressure losses, on the contrary, have a decisive impact on higher mass
flows because of their quadratic velocity dependency.
3.2.4. Deposition and Regeneration of Soot and Ash

The following figure shows a zoom on the different soot, ash and wall layers as they are used
and understood in the present soot deposition and regeneration approach. The model considers
three reactive layers where soot regeneration and catalytic reactions can take place. These are
the soot cake, the soot depth layer and the wall itself. The ash layer is assumed to be inert with
respect to chemical reactions and mass changes. It is reasonable to keep the ash mass constant
(i.e. solve no dedicated ash balance equations) since no noticeable changes of the ash mass are
expected within the time ranges given by soot loading and regeneration events.
Figure 21. 1D Slice of Soot Cake, Ash Cake, Soot Depth Layer and Filter Wall
3.2.4.1. Soot Cake and Depth Layer Balance Equation

Two distinct balance equations are applied to capture the transient changing soot mass in both
the cake and depth layer. These are
52
3. Theory
(147)
(148)
where msc(z) and msd(z) are the volume specific soot mass (soot loading with respect to the
filter volume) in the cake and depth layer at each axial position of the filter, respectively. Rsd
and Rsc describe general soot reaction source terms in the different layers. vw,dl(z) represents a
page [53]
dimensionless wall velocity (see Eq.149
) at each axial position, and msoot,inl is the specific
soot mass flow entering the filter. Ssd is a binary switch to steer soot deposition in the depth
filtration layer. Soot deposition in the depth layer is switched off as soon as an ash or soot cake
is present or the depth filtration capacity is reached. The binary switch Ssc controls the soot
deposition in the cake layer. Soot deposition in the cake is switched on as soon as the depth
filtration layer has reached its full capacity. The application of switches to steer the soot loading
either in depth or cake layers needs to be understood as a coarse phenomenological approach.
Under the assumption that all soot particulates follow the streamlines in the inlet channel, the wall
velocity can be used as 'weighting function' in order to distribute the entire incoming soot mass
over the effective filter length. Therefore a dimensionless wall velocity defined by
(149)
is used in the present approach. The crucial characteristic of the new velocity is that its shape
is similar to the original velocity and that its integral sum over the entire effective filter length is
equal to one. With this approach it is possible to describe the effect that higher soot deposition
rates are given at spatial locations with lower soot heights (i.e. lower pressure drops and higher
wall velocities).
3.2.4.2. LLD Concept and Regeneration Reactions
The soot regeneration and catalytic wall reaction schemes summarized in Section Filter
page [90]
page [92]
Regeneration with Oxygen
- Filter CSF Catalytic Reactions
comprises soot
combustion and catalytic conversion reactions to describe:
Bare trap regeneration with O2
fuel additive regeneration
low temperature regeneration with NO2
catalytically supported NO2 regeneration
CSF conversion of CO, C3H6, C3H8 and NO in the catalytic filter wall and in the outlet
channel
CSF Selective Catalytic Reduction in the catalytic filter wall and in the outlet channel
3.2.4.2.1. Soot Regeneration and CSF Reactions in the filter wall
The reaction schemes take place along the streamlines of gas flow passing through the soot
cake layer, the soot depth layer and the wall. Provided that transport effects are negligible in
directions other than those given by the wall velocity, a 1D isothermal steady-state fixed-bed
page [52]
model (direction x in Fig. 21
) can be applied for small soot slices (Local Layers) given
by an axial discretization. The advantage of this Local Layer Discretization is its computational
performance and its flexible application to various types of reaction mechanisms taking place
with different reaction layers.
The balance equation for the gas phase continuity is given by
(150)
53
3. Theory
where vw is the wall velocity at each axial position, g is the gas density and x represents the
spatial coordinate over the height of the soot cake, soot depth layer and filter wall. Mj is the molar
mass of the species j and S denotes the total number of species. The stoichiometric coefficient of
the species j in there action i is given by i,j that multiplies the molar reaction rate r i (yg,Ts) of the
ith reaction.
The total number of reactions is represented by R. Catalytic conversion without surface storage
reactions have no impact on the global continuity of the gas phase. Reactions where solid soot or
stored solid species are involved contribute to the continuity source. Thus, the right-hand side of
page [53]
Eq.150
directly equals to changes of the solid soot/stored solid species mass.
The species conservation equation over the height of the soot cake, soot depth layer and wall is
(151)
where wg,k represents the gas mass fraction of species k. The first term on the right side
considers changes in the species composition due to all reactions involved. The second term on
the right side (chain rule) is the spatial derivative of the gas density at constant species fractions.
page [53]
page [54]
Eq.150
and Eq.151
represent an initial value problem that can be integrated from
the top of the soot cake down to the bottom of the filter wall. The initial conditions at the topmost
layer are given by
(152)
(153)
assuming that the species gas composition does not change significantly over the length of the
inlet channel.
In low mass flow bare trap or fuel additive regeneration cases, where the assumption of a
constant O2 concentration along the inlet channel is not valid due to O2 diffusion into the soot
layer, a 1D isothermal steady-state model is applied for the inlet channel gas flow. Sinks for this
model are the convective mass flow through the wall and a diffusive oxygen mass flow into the
soot layer. The oxygen diffusion term, there, is proportional to an artificial diffusion coefficient and
a concentration gradient which comes from the local oxygen concentration in the inlet channel
and the corresponding concentration at the bottom of the soot layer, a result from the Local Layer
model described above. This model approach represents an initial value problem that can be
integrated over the particulate filter length giving an oxygen profile along the inlet channel as well
as diffusive oxygen fluxes into local soot slices given by the axial discretization. These results are
used as an input for the Local Layer regeneration model described above.
page [53]
page [54]
The solution of the 1D fixed-bed model (Eq.150
to Eq.154
) delivers overall soot
reaction source terms for both the cake and the depth layer. Therefore the model is integrated
(154)
(155)
over the individual heights of the two layers. The sources Rsc and Rsd are applied in the transient
page [53]
page [53]
balance equations of two soot layers, Eq.147
and Eq.149
.
54
3. Theory
3.2.4.2.2. CSF Reactions in the PF Inlet and Outlet Channels
While passing through the inlet and outlet channels, the exhaust gas comes into contact with
the catalytic surface of the filter wall. As an example in particulate filters (PF), which are (zone)
coated in the rear part, the unconverted gas which passes the filter wall in the front part comes
into contact with the catalytic surface in the outlet channel rear part and reacts there.
To describe the species conversion in the inlet and outlet channel, 1D isothermal steady-state
models are applied. The discretization is given by the PF monolith discretization in axial direction.
Below the conservation equation for the outlet channel is derived as representative example.
The same applies to the inlet channel with one exception - the sign of the wall flow term, which is
leaving the inlet channel.
Figure 22. 1D Slice of the Outlet channel
The steady-state species conservation equation of the PF outlet channel is given by

(156)
where j,g,2 is the density of the gas phase species j in the outlet channel and vg,2 is the gas
velocity. z is the spatial coordinate in axial direction. AF,2 represents the free channel cross
section that is available for the gas flow and PS,n is the wet perimeter of the free channel cross
section of the outlet channel. j,g,w is the density of the gas phase species j at the bottom of the
filter wall entering the outlet channel and vw,2 represents the corresponding wall velocity lateral to
the axial direction. Mj is the molar mass of the species j and S notes the total number of species.
The stoichiometric coefficient of the species j in the reaction i is given by i,j that multiplies the
molar reaction rate r i (cj,g,L,Ts) of the ith reaction.
Beside the temperature, the reaction rates depend on the species concentrations cj,g,L on the
surface of the outlet channel filter wall. The total number of reactions is represented by R.
Due to the chemical reactions occurring on the surface of the catalytic filter wall and due to the
gas flow coming from the inlet channel passing through the filter wall, the concentrations cj,g,L of
the species directly above the catalytic outlet channel surface are not equal to the concentration
of species in the outlet channel bulk.
This effect is accounted for by solving additional balance equations for the individual species
concentrations at the outlet channel surface, taking into account the mass transfer limitation.
Under the assumption of quasi steady-state conditions and neglecting the gas flow through the
filter wall in a first step, the rates of the catalytic surface reactions balance the diffusive transport
from the bulk gas to the surface. Thus, the molar surface concentration (cj,g,L of the component j
can be evaluated using
(157)
where cj,g,2 is the molar concentration of species j in the bulk gas, and kj,m,corr is a mass transfer
coefficient of the individual species.
55
3. Theory
The impact of the gas flow passing through the filter wall on the species surface concentrations
cj,g,L is considered in the calculation of the mass transfer coefficients kj,m,corr. These coefficients
are evaluated with a Sherwood correlation and then corrected with a wall flow term
(158)
The equations above represent an initial value problem that can be integrated from the beginning
of the outlet channel to the end. The initial conditions at the first layer are given by
(159)
3.2.4.3. LLD Sources for Lumped Filter Model

page [53]
By integrating the LLD model of Section LLD Concept and Regeneration Reactions
over
page [52]
the entire height of all layers (from x=0 to x=xwall in Fig. 21
and over the outlet channel),
source terms for the continuity, species and energy balance equations can be derived. The
overall source term of species j is given by
(160)
This source term comprises the impact of reactions taking place within all different reaction layers
(cake, depth, wall, outlet channel). The source term of the gas phase continuity equation is the
sum of all species sources. It is given by
(161)
page [54]
where this equation comprises the sum of the two soot sources from the depth (Eq.154
)
page [54]
and cake (Eq.155
) filtration layer as well as the sources from stored surface species. The
enthalpy source term results to
(162)
where hg,j represents the enthalpy of species j.

The source terms summarized in this section are applied in the framework of transient nonisothermal, two-phase models solved by BOOST/FIRE in order to capture the transient behavior
of loading and regeneration. More details on this integration are given in Section Modeling
page [57]
Glueing Zones in SIC PFs
.
3.2.5. Soot Migration

At elevated flow velocities and increased soot heights soot migration can cause redistribution of
soot.
Figure 23. Forces on Soot Particles
The interaction between flow and soot particles due to migration forces causes the particles,
in particular those in the vicinity of the surface of the soot layer, to be transported along the
56
3. Theory
channel. This leads to a redistribution of already deposited soot. Assuming the soot redistribution
depends on the local soot height and the given inlet channel velocity, the impact of migration can
be expressed by
(163)
where cm is a general migration constant. The soot migration model does not apply on ash. The
model is solved at each integration step after the solution of the PF flow (Section Filter Flow
page [48]
Model
) and solution of the soot deposition and regeneration (Section Deposition and
page [52]
Regeneration of Soot and Ash
) model.
3.2.6. Modeling a Partial Wall Flow Filter

Removing plugs from the inlet face of a regular ceramic particle filter qualifies the substrate to be
called a partial wall flow filter plugged at the rear.
page [57]
The functioning principle of such a rear-plugged particle filter is illustrated in Fig. 24
.
Figure 24. Scheme of a rear plugged particulate filter
The exhaust gas is distributed in the inlet and outlet channels depending on the pressure
resistance along the flow path. At the inlet of both filter channels the total pressures are the
same. The pressure decreases along the length of the non filtering outlet channel to ambient at
its exit.
The flow model equations to describe the pressure drop and filtering behaviour of the partial
page [48]
page [50]
wall flow filter are the same as for the full wall flow filter (Eq.123
to Eq.133
). The
boundary conditions are derived from the above mentioned assumption, that the total pressure at
both filter inlet channels is the same:
(164)
(165)
(166)
The solution of the model equations leads to the spatial distribution of the velocities, pressures in
the inlet and outlet channels (vg,1(z), vg,2(z), p g,1(z), pg,2(z)), and of the wall velocity vw(z).
The pressure drop over the entire filter is given by the difference of the static pressure directly
in front of the filter and the outlet channel pressure at the end of the effective filter length. This
pressure drop can be further split into its individual contributions (see Overall Pressure Drop and
page [51]
Pressure Drop Contributions
).
3.2.7. Modeling Glueing Zones in SIC PFs

SiC PFs are composed of segments connected together with glueing stripes (cement, see Fig.
page [41]
page [58]
13
and Fig. 25
). In FIRE, two methods exist which allow modeling these glueing
zones.
57
3. Theory
Figure 25. Modeling SIC PF Glueing Zones in FIRE
The basic model locates the glueing zones via face selections and works out a reduction of the
heat conduction fluxes in the solid energy equation. The idea is to take into account the thermal
resistance due to the presence of the cement. However, this approach does not model the
thermal inertia of the glueing zones, which gives rise to strong temperature gradients on these
locations.
The advanced glueing zones model (called Glueing zones in the solver GUI) allows a full
thermal, dynamical and chemical modeling of these regions. The cement is first included into
the mesh (as shown in the following figure) and the calculation of the solid energy is extended
there. However, the fluid dynamics and the chemistry are not. For the gas, the boundaries of the
glueing zones behave like walls. It is a conjugate heat transfer approach.
Furthermore, it is possible to take into account the reduced number of active filtration walls in
channels directly adjacent to the cement. Either two or three active filtration walls are counted if
page [41]
the channels are located along the cement or in the corner (Fig. 13
). The consequence
is that during a soot loading phase, the soot mass stored into these channels is lower than in
channels having four active walls. The chemical kinetics is also affected during the regeneration
phase, as less active area is available.
This model however is theoretically consistent only when the mesh size of the cells adjacent to
the glueing zones is in the range of one inlet channel size.
Figure 26. Modeling SiC PF Glueing Zones in FIRE - Mesh Detail
3.2.8. Particulate Filter Model Integration in FIRE and BOOST

The models discussed in the previous section account for the variation of flow, soot layer height
and pressure drop along one inlet and outlet channel with a high level of accuracy. Nevertheless,
page [48]
the models for the PF fluid flow (Section Filter Flow Model
) and for the soot regeneration
page [52]
(Section Deposition and Regeneration of Soot and Ash
) are setup one-dimensionally
and steady-state. In order to perform multi-dimensional (FIRE) and transient (FIRE/BOOST)
simulations, the PF specific models are coupled to existing solver structures given by FIRE and
BOOST. Thus, in the context of the overall PF simulation, the PF channel flow and regeneration
are understood as sub-models linked to FIRE/BOOST flow-solver as sketched in the following
figure. In order to account for variations in all directions inside the particulate filter (heat losses
58
3. Theory
to the ambient, flow distribution, soot distribution ...) this model is coupled to FIRE. As sketched
in the following figure, one row of cells (structured mesh) of the CFD mesh represents a portion
of the filter. All inlet/outlet channels inside this row are assumed to have equal properties (soot
loading, temperature, pressure, ...). Typically, one row of cells stands for 5 inlet/outlet channels
(depending on the cell size).
The applied numerical concept is an implicit/explicit coupling of the PF sub-models and 3D-CFD
code FIRE and the 1D-code BOOST, respectively. By using this procedure the computational
effort is reduced dramatically. The pressure drop, obtained from the solution of the 1D filter flow
model for each row of cells (see below), is taken as a (stepwise constant) source term for the
three-dimensional flow equations. Hence, the CFD solution is de-coupled from the local effects
of deposition, regeneration or pressure drop in the filter and thus, improves the robustness of the
solution process significantly. In BOOST, the results of the stepwise calculated PF sub-models
are transferred to its catalytic converter model (see Section BOOST Balance Equations, Single
page [13]
Channel Model
) where all the required balance equations are solved.
Figure 27. Integration Concept of the PF Submodel in the FIRE/BOOST Solver
From the basic solution concept sketched, a detailed simulation procedure can be derived as
summarized in the following table.
Table 4-2: Integrate PF Flow and Regeneration Solutions in BOOST/FIRE
I) Solve 1D PF Flow Model for Each Row of Cells
Input
Output
pressure and mass flow at the outlet
pressure drop for each row
temperature (solid) distribution
inlet channel velocity distribution
soot distribution
wall velocity distribution
II) Solve PF Reaction and Deposition Model for Each Cell

Input
Output
actual soot distribution
local soot masses according to wall velocity

distribution
actual temperature (solid) distribution
source terms for the continuity equation (mass of

regenerated soot is added to gas phase)
actual wall velocity distribution
source terms for all species transport equations
actual mass flow in the corresponding

row
source terms for the solid equation balance
stoichiometry and chemical kinetics

III) Solve 1D Soot Layer Migration Equation for Each Row of Cells
Input
Output
59
3. Theory
actual inlet channel velocity distribution
new soot distribution
actual soot distribution
Figure 28. 1D PF Flow Model in a 3D CFD Mesh
3.2.9. Nomenclature
Latin Letters
Units
60
AF,1
Free inlet channel cross section
(m )
AF,2
Free outlet channel cross section
(m )
Afront
Frontal surface of the filter
(m )
AGSE
Cross section of the general symmetry element
(m )
Ainl
Cross section of the single inlet channel
(m )
Aout
Cross section of the single outlet channel
(m )
Aunity
Unity cell cross section
(m )
Side length of the inlet channel wall
(m)
Side length of the inlet channel wall
(m)
cdr
Channel diameter ratio
(-)
cm
Migration constant
(-)
CPSIinl
Number of inlet channels per square inch
(in )
CPSIout
Number of outlet channels per square inch
(in )
CPSI
Total number of channels per square inch
(in )
CPSMinl
Number of inlet channels per square meter
(m )
CPSMout
Number of outlet channels per square meter
(m )
CPSM
Total number of channels per square meter
(m )
d1
Diameter of the inlet channel
(m)
d2
Diameter of the outlet channel
(m)
dprimary
Primary soot particle diameter
(m)
F1
Friction coefficient in the inlet channel
(-)
2
2
2
2
2
2
-2
-2
-2
-2
-2
-2
3. Theory
F2
Friction coefficient in the outlet channel
(-)
Feff,1
Filtration efficiency of l1
(-)
Feff,2
Filtration efficiency of l2
(-)
GSAinl
Geometry surface area for inlet channel
(m /m )
GSAout
Geometry surface area for outlet channel
(m /m )
GSA
Geometry surface area for both channels
(m /m )
Kn
Knudsen number
(-)
ksc
Permeability of the soot cake
(m )
ksd
Permeability of the soot depth layer
(m )
kw
Permeability of the wall
(m )
l1
First side length of the general symmetry element
(m)
Reduced first side length available for filtration
(m)
Second side length of the general symmetry element
(m)
Reduced second side length available for filtration
(m)
lash-plug
Length of the ash plug
(m)
leff
Effective filtration length
(m)
lplug
Length of the inlet/outlet plug
(m)
lpd
Ash layer-plug-distribution factor
(-)
mac
Overall ash loading
(kg/m )
mac,layer
Ash loading in the ash layer
(kg/m )
mac,plug
Ash loading in the plug
(kg/m )
msc
Soot loading in the cake layer
(kg/m )
msd
Soot loading in the depth layer
(kg/m )
msoot,inl
Specific soot inlet mass flow
(kg/m )
Molar Mass
(kg/kmol)
n1
Number of inlet channels in the filter
(-)
nC
Number of general symmetry elements per single inlet

channel
(-)
OFAinl
Open frontal area for inlet channel
(m /m )
OFAout
Open frontal area for outlet channel
(m /m )
OFA
Open frontal area for both channels
(m /m )
Pinl
Perimeter of the empty inlet channel
(m)
Pout
Perimeter of the empty outlet channel
(m)
PS,1
Wet perimeter of the free inlet channel
(m)
l2
2
2
2
3
3
3
3
3
3
61
3. Theory
PS,2
Wet perimeter of the outlet channel
(m)
pg,1
Pressure in the inlet channel
(Pa)
pg,2
Pressure in the outlet channel
(Pa)
pout
Pressure at the filter outlet
(Pa)
Pressure loss of the ash cake
(Pa)
pac
62
pchannel,inl Pressure loss in the inlet channel
(Pa)
pchannel,out Pressure loss in the outlet channel
(Pa)
peff
Pressure loss over the effective filter length
(Pa)
pinl
Pressure loss at the filter inlet
(Pa)
pout
Pressure loss at the filter outlet
(Pa)
pplug,inl
Pressure loss over the inlet plug
(Pa)
pplug,out
Pressure loss over the outlet plug
(Pa)
psc
Pressure loss of the soot cake
(Pa)
psd
Pressure loss of the soot depth layer
(Pa)
pw
Pressure loss of the wall
(Pa)
Total number of reactions
(-)
Rsc
Soot regeneration rate in the cake layer
(kg/(m s))
Rsd
Soot regeneration rate in the depth layer
(kg/(m s))
Rcontinuity
LLD source term for gas phase continuity
(kg/(m s))
Renthalpy
LLD source term for solid enthalpy
(J/(m s))
Rspecies,j
LLD source term for species j
(kg/(m s))
Total number of species
(-)
General reaction rate
(kmol/(m s))
SCF
Stokes-Cunningham factor
(-)
Ssc
Switch for soot depth layer deposition
(-)
Ssd
Switch for soot cake layer deposition
(-)
Cell distance of a PF base cell
(m)
Time
(s)
Ts
Solid temperature
(K)
VPF
Filter volume
(m )
vg,1
Velocity in the inlet channel
(m/s)
vg,2
Velocity in the outlet channel
(m/s)
vinl
Velocity at the filter inlet
(m/s)
vout
Velocity at the filter outlet
(m/s)
vw
Wall velocity
(m/s)
3
3
3
3. Theory
vw,dl
Dimensionless wall velocity
(-)
vw,1
Wall velocity in the inlet channel
(m/s)
vw,2
Wall velocity in the outlet channel
(m/s)
Channel wall thickness
(m)
wg,j
Mass fraction of the species j
(kg/kg)
wg,j,inl
Mass fraction of the species j at top of soot cake
(kg/kg)
Cartesian coordinate in direction of the wall height
(m)
yg
Mole fraction
(mol/mol)
Cartesian coordinate in direction of the filter length
(m)
Greek Letters
Total thickness of the filter wall and washcoat
(m)
ac
Height of the ash cake
(m)
sc
Height of the soot cake
(m)
sd
Height of the soot depth layer
(m)
Thickness of the filter wall
(m)
wc
Thickness of the washcoat
(m)
Porosity of the soot cake
(-)
Channel shape factor
(-)
Mean free gas path
(m)
Viscosity
(Pas)
Stoichiometry coefficient
(-)
ac
Packing density of the ash cake
(kg/m )
Gas density
(kg/m )
g,1
Gas density in the inlet channel
(kg/m )
g,2
Gas density in the outlet channel
(kg/m )
inl
Gas density at the filter inlet
(kg/m )
out
Gas density at the filter outlet
(kg/m )
sc
Packing density of the soot cake
(kg/m )
sd
Packing density of the soot depth layer
(kg/m )
in
Pressure loss coefficient at the filter inlet
(-)
out
Pressure loss coefficient at the filter outlet
(-)
3
3
3
3
3
3
3
3
63
3. Theory
3.3. Pipe Model

Availability
BOOST AT: Aftertreatment Pipe
page [240]
Overview
Pipes are a major component of aftertreatment systems, connecting aftertreatment devices
such as catalytic converters or particulate filters. Assuming that radial effects within the gas
phase of pipes are of minor importance, a transient 1D model is sufficient to describe its entire
thermo- and fluid dynamics covering the effects of convection in axial direction and heat transfer
in perpendicular (radial) direction to the solid wall. Axial gas phase conduction is assumed to
be negligible due to the high flow velocities typical of engine exhaust systems. In a very generic
consideration, the wall of a pipe consists of opaque layers such as steel walls or insulation mats
and of transparent layers representing air gaps.
The following figure sketches such a pipe consisting of three wall layers, an insulation mat and
an air gap. Although this configuration may not represent real-life pipes, it will point out the
capabilities of the generic model offered by BOOST. The main effects taking place within the pipe
wall are heat transfer from the exhaust gas, heat conduction in axial and radial direction, heat
radiation between the surfaces neighboring transparent layers and heat transfer to the ambient
due to convection and radiation.
Figure 29. Main Transport Effects in a Pipe Consisting of Different Wall Layers
In the following section the basic equations of a transient 1D compressible pipe flow model
with variable cross sections are presented, followed by the balance equations of a solid wall
consisting of an arbitrary number of different wall layers. In the absence of chemical reactions,
the solution of species transport equations may look redundant. These equations are kept in the
model to provide a correct transient species transport between reacting components that are
linked by a pipe.
3.3.1. Gas Phase Balance Equation

The continuity equation of the gas phase is
(167)
where
is the density of the gas phase, is the time,
is the gas velocity, and is the spatial
coordinate in axial direction.
represents the hydraulic gas cross section in the pipe. This term
is part of the spatial derivative in order to consider variable cross sections as given in conical
pipe sections.
page [96]
The pressure drop in the channel is described by Darcy's law (see Kaviany [26
])
(168)
64
3. Theory
where
by
is the system pressure and
is a friction coefficient. This coefficient can be described

(169)
where
is the hydraulic channel diameter and is called Fanning friction factor which
takes into account deviations from round channel cross sections (e.g. round=1, square=0.89,
Equilateral Triangle=0.83). is a generic friction coefficient. This coefficient is given by
(170)
where the Reynolds number
is used to distinguish between laminar
and turbulent
flow regimes. and are laminar and turbulent
friction coefficients, respectively. If the turbulent friction characteristics are described by a relative
surface roughness the turbulent friction coefficient is calculated from the Colebrook equation.
page [96]
This equation (see Liu et al. [48
]) is given by
(171)
where
represents the relative surface roughness of the pipe wall.
The species conservation equation is given by
(172)
where
represents the gas mass fraction of species .
The energy balance of the gas phase is
(173)
where
is the total enthalpy of a component . It is summed up over all species using their
individual mass fractions
as weighting factor in order to express the overall gas phase
enthalpy.
is the heat transfer coefficient between the gas phase and the solid wall.
and
represent the gas temperature and the wall temperature at the inner side of the innermost
wall layer.
is the geometrical surface area of the pipe wall inner side.
3.3.2. Multi-Layered Wall Model

The thermal behavior of pipe walls is modeled by a transient 2D energy balance equation
covering heat transfer in axial and radial direction. The full 2D approach is well accepted in the
page [96]
literature (see for example Liu and Hoffmanner [48
]). It is required to provide a correct
description of the transient behavior of dual-wall pipes where a radially uniform temperature
profile cannot be assumed. Thus, any lumping of the 2D system into a 1D description leads to
wrong transient responses.
The wall energy balance equation is given by
(174)
65
3. Theory
where
is the temperature of the catalyst wall. and represent the radial and axial
coordinates, respectively. Wall density
, wall heat capacity
and its thermal conductivity
are given within the time and space derivatives in order to consider their temperature
dependence. All three properties are marked with the index to distinguish between the
page [64]
properties of different wall layers as sketched in Fig. 29
.
The boundary conditions of the 2D heat conduction field are given by
(175)
(176)
(177)
(178)
where
and
represent the heat transfer coefficients between gas and wall and between
wall and ambient, respectively. The first is evaluated using a Nusselt correlation, the latter is
used as model input parameter in a simplifying approach.
is the ambient temperature and
is the radiation sink temperature which is not necessarily equal to the ambient temperature.
represents the emissivity of the outer surface of the outermost wall layer and is the Stefanpage [66]
page [66]
Boltzmann constant. According to Eq.175
and Eq.176
no heat losses in axial
page [66]
direction are assumed. At the wall inner side (Eq.177
) a boundary heat flux is given by
convective heat transfer between the gas and the wall. At the outer surface of the pipe wall
page [66]
(Eq.178
), convective and radiative heat transfer to the ambient are taken into account.
3.3.2.1. Air-Gaps
If i.e. air-gaps are part of the model, it is additionally necessary to consider radiative heat transfer
between the opaque walls neighboring a transparent layer. This radiative heat exchange, taken
page [97]
from VDI [64
], is evaluated according to
(179)
page [64]
where
and represent (see Fig. 29
) the emissivities at the outer surface
, of the
inner layer and at the inner surface of the outer layer, respectively.
is the viewing factor
from the outer (inner) side of the inner (outer) layer to the inner (outer) side of the inner (outer)
page [97]
layer. Both viewing factors are evaluated according to VDI [64
] assuming finite length
coaxial cylinders.
The conductive/radiative heat transfer within air-gaps is typically augmented by free convection.
page [97]
Therefore, an effective heat conductivity taken from Wilde [74
] is applied in the model. It is
given by
(180)
where the effective heat conductivity

is calculated as a function of the Grashof and Prandtl
number. The Grashof number is defined according to
(181)
66
3. Theory
where is the thickness of the gap and g the gravimetric acceleration.

(temperature
page [97]
dependent data are taken from VDI [64
]) represents the isobaric expansion coefficient of
air and
is its kinematic viscosity.
3.3.2.2. Gas-Wall Heat-Transfer
The convective heat transfer between the exhaust gas and the pipe wall is modeled by a Nusselt
number
(182)
Where
is the heat transfer coefficient for heat exchange between the gas phase and
the solid wall. dhyd is the hydraulic diameter of the pipe inner side and
represents the heat
conductivity of the gas phase.
page [96]
Based on Lienhard and Lienhard [47
] BOOST offers the following approaches for the
definition of the Nusselt number:
Re-Analogy:
(183)
Colburn:
(184)
Pethukov:
(185)
Gnielinski:
(186)
3.3.2.3. Corrections for Pulsating Flow and Bended Pipes

In order to take into account the influence of flow pulsations and/or pipe bends on the gas/wall
heat transfer, the Nusselt number is augmented by two additional factors:
(187)
represents an additional augmentation factor (pulsation factor taken from Wendland [72
[97]
]) in order to consider the effect of gas pulsation given in engine exhausts.
The factor
takes into account increased heat transfer conditions within bended pipes.
page [96]
Therefore, the following correlation (see Liu and Hoffmanner [48
]) is used
page
(188)
where
is the pipe diameter and
represents the bending radius.
67
3. Theory
3.3.2.4. Wall-Ambient Heat-Transfer
page
The external heat transfer model applies Nusselt approaches for cross-flow take from VDI [64
[97]
]. The correlation considers free and forced convection. It is given by:
(189)
page [97]
Please refer to VDI [64

] (section Fa and section Ge) for details on the definition of the
Nusselt numbers for free and forced convection.
3.3.3. Nomenclature
Units
68
ageo
Geometrical surface area
(m /m )
Ag
Cross section of the gas phase
(m )
Ai
Inner surface of outer wall layer
(m )
Ao
Outer surface of inner wall layer
(m )
cp
Specific heat capacity of the exhaust gas
(J/(kgK))
cp,l,w
Specific heat capacity of the wall layer l
(J/(kgK))
dhyd
Hydraulic diameter
(m)
Factor in Nusselt correlation
(-)
FP
Factor for flow pulsation
(-)
FB
Factor for bended pipes
(-)
KD
Darcy friction coefficient
(kg/(m s))
Gravimetric acceleration
(m/s )
Grashof number in air gap of width
(-)
hg
Enthalpy of the entire gas phase
(kJ/kmol)
hk,g
(kJ/kmol)
LPipe
Pipe length
(m)
Nu
Nusselt Number
(-)
2
2
2
Nuforced Nusselt Number for forced convection
(-)
Nufree
Nusselt Number for free convection
(-)
pg
Pressure
(Pa)
Pr
Prandtl number
(-)
Prair
Prandtl number of air
(-)
Radiative heat flux between walls neighboring an air gap
(W)
Spatial coordinate in radial direction
(m)
rgw
Inner radius of pipe wall (gas to wall)
(m)
rwa
Outer radius of pipe wall (wall to ambient)
(m)
3. Theory
Rel
Laminar Reynolds number
(-)
Ret
Turbulent Reynolds number
(-)
Re
Reynolds number
(-)
Sh
Sherwood number
(-)
Time
(s)
Tamb
Ambient Temperature
(K)
Tg
Gas temperature
(K)
Trad
Radiation sink temperature
(K)
Tw
Wall temperature
(K)
Tw,i
Wall temperature at inner side of wall layer
(K)
Tw,o
Wall temperature at outer side of wall layer
(K)
vg
Mean mass weighed gas velocity
(m/s)
wk,g
Mass fraction of the species k in the gas phase
(kg/kg)
Spatial coordinate in Cartesian coordinates
(m)
Greek Letters
2
gw
Heat transfer coefficient between gas and wall
(W/m )
wa
Heat transfer coefficient between wall and ambient
(W/m )
air
Isobar expansion coefficient of air
(1/K)
Thickness of air gap
(m)
Pipe roughness
(m)
Open frontal area fraction
(-)
Emissivity at inner surface of a wall layer
(-)
Emissivity at outer surface of a wall layer
(-)
Friction factor
(-)
Laminar friction factor
(-)
Turbulent friction factor
(-)
(-)
io
Viewing factor from inner to outer pipe in air gap
(-)
io
Viewing factor from outer to inner pipe in air gap
(-)
air
Thermal conductivity of air
(W/(mK))
eff
Effective thermal conductivity in air gap
(W/(mK))
69
3. Theory
g
Thermal conductivity of exhaust gas
(W/(mK))
l,w
Thermal conductivity of wall layer l
(W/(mK))
Stefan Bolzman constant
(W/m /K )
(kg/m )
l,w
Density of wall layer l
(kg/m )
air
Kinematic viscosity of air
(m /s)
Kinematic viscosity of the exhaust gas
(m /s)
3
3
2
2
3.4. Injector Model

Availability
page [243]
BOOST AT: Aftertreatment Injector
Overview
The Aftertreatment Injector element offers the possibility to inject multi-component fluids into the
exhaust aftertreatment system at any position between the inlet and outlet boundary elements.
The following features are addressed:
injection of gas mixture (1,2)
injection of liquid mixture (1,2,3)
injection of liquid mixture and wallfilm modeling (1,2,3,4,5)
The numbers in brackets refer to the effects covered:
1. add mass to the system
2. add enthalpy to system
3. consider heat of evaporation in gas phase
4. mass transfer between wallfilm and gas phase (storage, evaporation)
5. heat transfer between wallfilm on the one hand and gas phase and pipe wall on the other
3.4.1. Injector Model

The injector consists of a small pipe with an injection orifice. The pipe works as a coupling
element for upstream and downstream elements. Its length is standardized.
If an additional pipe is attached downstream to the injector, its entire specification is adopted for
the injector's pipe (except for the length). On the other hand: if no pipe is attached downstream, a
standard specification is assumed. The pipe is modeled as described in the previous chapter.
Figure 30. Injector Geometry, Injection Process and Wallfilm Modeling
3.4.2. Injection Process

The injected fluid can be chosen as either gaseous or liquid and can be a multi-component
mixture in both cases. In the gas phase instantaneous evaporation is assumed, i.e. no fluid
phase (spray) is modeled, and heat of evaporation is taken from the gas phase.
70
3. Theory
Injection of a liquid fluid requires a mapping to be specified onto which gas species a certain
liquid gets split. This mapping process represents conversion reactions or thermal break-up
taking place in the gas phase. In these cases the specified heat of evaporation should include
also heat needed for these reactions.
The mapping can also cover consumption of a gas species, e.g. UREA breaks up into NH3 and
CO2 consuming H2O:
(190)
Consuming a certain species requires its availability. If wallfilm modeling is disabled, the injection
mass flux gets reduced by that amount which cannot evaporate due to missing consumed
species; otherwise, this amount is directly stored in the wallfilm.
Additionally, a portion of the liquid may be chosedn to be transported downstream as droplets.
3.4.3. Wallfilm Modeling

Modeling a wallfilm requires a pipe to be attached downstream the injector. Then the
downstream pipes specification is adopted for the injector's pipe.
Beside a user defined fraction (1-x) which is stored directly in the wallfilm during the injection
process, the wallfilm can cumulate mass which cannot evaporate to the gas phase (
), when
consumed species are not available.
3.4.3.1. Balance Equations
The mass of liquid component stored in the wallfilm is increasing due to injection and storage of
non-evaporating mass and decreasing due to evaporation:
(191)
The wallfilm exchanges heat with the gas phase and the solid wall:
(192)
3.4.3.2. Wallfilm Evaporation

In general the wallfilm can be a multi-component liquid mixture. The wallfilm evaporation rate of a
page [95]
liquid component is calculated as follows (see [7
]):
(193)
The product
determines the components specific surface in the wallfilm.
is the mass
transfer coefficient of component , and
is its Spalding number of mass transfer:
(194)
The thermal break-up of urea is starting at its melting point of 406 K. Its wallfilm evaporation rate
page [95]
is calculated according to the following Arrhenius law (see [8
]):
(195)
is the number of urea particles with a diameter
contained in the wallfilm.
3.4.3.3. Heat Transfer

The wallfilm exchanges heat with the gas phase:
(196)
71
3. Theory
and with the solid wall (see [7
page [95]
]):
(197)
Urea particles are assumed to exchange heat mainly with the gas phase because of their
page
spherical shape. This is described by the following expression (as discussed in principle in [8
[95]
]):
(198)
3.4.4. Nomenclature
Units
AF
(m )
Spalding number of mass transfer of liquid component
(-)
Wallfilm specific heat
(kg/m )
Specific heat of liquid component
(J/(kgK))
dF
Wallfilm thickness
(m)
DF
Wallfilm diameter
(m)
dhyd
Hydraulic diameter
(m)
dSL1
Thickness of the inner most solid wall layer
(m)
Durea
Urea particle diameter
(m)
Activation energy in urea thermolysis rate
(J/mol)
Mass transfer coefficient of liquid component
(m/s)
Heat transfer factor wallfilm
gas phase
(W/K)
solid wall
(W/K)
cp,film
kfilm,gas
kfilm,solid Heat transfer factor wallfilm

Kurea,gas Heat transfer factor urea
72
Wallfilm contact area with gas phase / solid wall
gas phase
(W/K)
Frequency factor in urea thermolysis rate
(kg/(ms))
Nurea
Number of urea particles in wallfilm
(-)
Wallfilm evaporation rate of liquid component
(kg/s)
Urea thermolysis rate
(kg/s)
Injection mass flux
(kg/s)
3. Theory
Injected mass stored in wallfilm due to missing consumed
species
(kg/s)
Pr
Prandtl number
(-)
(J/(molK))
Re
Reynolds number
(-)
Tfilm
Wallfilm temperature
(K)
Tg
Gas temperature
(K)
Tinj
Injection temperature
(K)
Tsolid
Temperature of inner most solid wall layer
(K)
VF
Wallfilm volume
(m )
Mass fraction of liquid component

x
in wallfilm
Fraction of injected mass evaporating instantaneously in

gas phase
(-)
(-)
Greek Letters
film
Thermal conductivity of wallfilm
(W/(mK))
Thermal conductivity of exhaust gas
(W/(mK))
solid
Thermal conductivity of inner most solid wall layer
(W/(mK))
film
Density of wallfilm
(kg/m )
(kg/m )
3
3
3.5. Temperature Sensor Model

Availability
BOOST AT: Temperature Sensor
page [246]
Physical Model
For the purpose of measuring gas temperatures a great variety of temperature sensors is
available that ranges over a broad band of technical working principles. However, in order
to derive a general physical model for a temperature sensor or thermocouple some basic
characteristics common to all of them may be assessed.
page [73]
In figure Fig. 31
the schematic of a thermocouple is shown:
Figure 31. Thermocouple
The base physical phenomena which have to be considered when modeling a thermocouple
device are:
73
3. Theory
1. convective heat transfer between the gas phase and the thermocouple,
2. heat conduction within the solid substrate of the thermocouple,
3. heat radiation between the solid surface of the thermocouple and the inner solid surface of
the device into which the thermocouple is placed.
These phenomena translate into the following transient balance equation for the temperature
TTHC of the thermocouple:
(199)
The temperature sensor model is a 1D model with the discretization axis being the thermocouple
axis.
For flow in pipes the velocity and temperature profile is assumed to be of parabola shape:
Due to friction the gas flow has zero velocity at the wall and its maximum in a pipe's center.
As a consequence the convective heat transfer coefficient
is spatially dependent.
Additionally one can generally assume a temperature gradient between pipe wall and the
gas flow in the pipe center. The heat transfer between gas flow and pipe wall leads to a
radial gradient in the temperature field, that again results in spatially dependent heat transfer
between gas and thermocouple.
The assumed shape of velocity and temperature field is shown in the below figure:
Figure 32. Velocity and temperature profile in a pipe.
On the other hand, when looking at a converter the flow (velocity as well as gas temperature)
within the channels can be assumed to be constant across the cross-section.
page [74]
The balance equation Eq.199
is solved in BOOST by linear discretization with respect
to the spatial dimension x and with respect to time. After each time step the balance equation is
solved providing the current thermocouple temperature.
During the solution for the thermocouple temperature the gas temperature is assumed to remain
constant. The physical properties of the thermocouple are in general temperature dependent and
therefore dependent on the spatial position x.
The time step is split into sub time steps determined by the sampling rate with which the
thermocouple signal is sampled by the measurement equipment.
The top of the thermocouple located in the gas flow is assumed to be adiabatic, whereas at the
end of the thermocouple heat is ideally conducted between thermocouple and wall.
The thermocouple is assumed not to change the amount of heat in the gas phase nor in the wall,
and also its influence on the gas velocity and pressure drop is neglected.
3.5.1. Nomenclature
Units
74
Outer area of the thermocouple
cp
Specific heat capacity of the thermocouple
J/(kg.K)
rPipe
Pipe radius
Tg
Gas temperature
3. Theory
TTHC
Thermocouple temperature
TW
Wall temperature
Thermocouple volume
vg
Gas velocity
m/s
Spatial dimension used for discretizing the thermocouple
Greek Letters
2
W/(m .K)
Emissivity of the thermocouple
Heat conductivity of the thermocouple
W/(m.K)
Density of the thermocouple
kg/m
Stefan-Boltzmann constant
W/(m .K )
3
2
3.6. Liquid Species Transport

Availability
BOOST AT
Overview
Liquid species, e.g. water or urea, may be transported as a separate phase with the gas flow
(e.g. droplets).
Important: The liquid phase does not interact with the gas phase, i.e. it is passively
transported, it does not add to the gas mass, nor change the gas' properties.
Liquid species may either be introduced at the inlet boundary or via an aftertreatment injector.
These species may then be transported downstream and be deposited onto a catalyst substrate
using an AUCI mechanism.
In case the liquid species have been introduced via an injector, the temperature difference
between the injection temperature and the solid substrate will be accounted for upon deposition,
i.e. a cooling effect of the substrate can be observed if the injection temperature is below the
substrate's temperature.
3.7. Thermal Coupling of Exhaust Aftertreatment Components

Availability
BOOST AT: Catalyst
page [187]
, Particulate Filter
page [224]
, Aftertreatment Pipe
page [240]
Overview
Adjacent aftertreatment elements can be coupled thermally to each other by enabling the switch
Couple to Upstream Element. A coupled pair of elements may consist of any combination of
Pipe, Catalyst and Particulate Filter (PF). For all of these elements, heat conduction occurs via
the walls of the elements.
Thermal Coupling of Walls
For the heat conduction between the walls of the elements to have an effect, at least one of the
page [193]
coupled elements must have its Variable Wall Temperature
model enabled. If one of
75
3. Theory
page [191]
page [191]
the elements is set to 'Adiabatic Simulation

' or the simplified heat loss model
is
activated, this element's (wall) temperature will not be updated, it will still serve as a heat source/
sink for the wall of the other element.
Figure 33. Example Temperature Profile of a System Pipe-Catalyst-Pipe.
Each element has its variable wall temperature model activated. When the elements are not
thermally coupled, the temperature profile shows discontinuities at the boundaries between the
catalyst and the attached pipes. With thermal coupling enabled, however, the temperature profile
is smooth. The substrate's temperature is slightly lower in the coupled case because of the heat
flow toward the pipes.
When coupling elements which both have the variable wall temperature model enabled, but with
a different number of wall layers, the mean temperature over all non-air wall layers is used for
calculating the heat flux. This is illustrated in the following figure.
Figure 34. Thermal Coupling of Multilayer Walls
Layers 1 and 3 of Pipe 1 at axial position 1.0 have the same temperature as layer 1 of Pipe 2 at axial position
Thermal Coupling of Substrates
When two elements possessing a monolith (Catalyst, PF) are coupled (i.e. when Couple to
Upstream Element is active), heat conduction may additionally occur between the substrates
page [76]
(Fig. 35
a). The thermal coupling of the elements' monoliths can be suppressed by
enabling the switch Consider Air Gap between Elements. In this case only heat conduction
page [76]
over the elements' shells (walls) occurs (Fig. 35
b).
Figure 35. Thermal coupling of walls and substrates.
a) Substrates are thermally coupled.

b) Substrates are thermally separated by an air gap. The walls of the catalysts are thermally coupled in both c
76
3. Theory
3.8. Kinetic Models

In FIRE and BOOST arbitrary kinetic models can be applied in the catalyst and filter models.
Pre-Defined Kinetic Models
To simplify and speed up the setup procedures for aftertreatment calculations, FIRE/BOOST
offers pre-defined kinetic models for catalysts and particulate filters available in the graphical
user interface.
Note:
All pre-defined reaction parameters given below are set for one typical application of a
catalytic converter and a particulate filter respectively. Thus if other types of catalyst/
filter are modeled, these parameters can change and must be supplied by the user.
Custom Kinetic Models
With an interface to the AVL User Coding Interface (AUCI) it is possible to load arbitrary catalytic
and regeneration mechanisms. The pre-defined kinetic models are available as AUCI models
and it is possible to adjust their rate formulation and add further reactions to them. Besides the
pre-defined kinetic models AUCI also provides further reaction mechanisms. Details can be
found in the related documentation.
3.8.1. DOC Catalyst Reactions

Availability
BOOST
FIRE
AVL User Coding Interface
Overview
For the simulation of 'Diesel Oxidation Catalysts' three pre-defined reactions rates are available.
page [96]
page [96]
The rate equations and kinetic parameters are mainly based on literature, [32
, 33
].
Kinetic Model
R1
R2
R3, approach 1
R3, approach 2
The corresponding reaction rates for the reactions 1 and 2 are defined as follows:
(200)
(201)
where
(202)
77
3. Theory
(203)
The corresponding reaction rate for the reaction 3 is defined as follows:

(204)
approach 1:
(205)
approach 2:
where:
(206)
(207)
(208)
3.8.2. TWC Catalyst Reactions

Availability
BOOST
FIRE
Overview
The Langmuir-Hinshelwood kinetic approach is commonly accepted in the literature for the
simulation of 3-way-catalysts and oxidation catalysts. This pre-defined reaction model comprises
page [95]
page [96]
page [96]
page
21 reactions based on publications presented in literature [23
, 32
,33
, 63
[97]
].
Kinetic Model
R1
R2
R3
R4
R5, approach 1
R5, approach 2
R6
78
3. Theory
R7
R8
R9
Cerium Storage Reactions:
R10
R11
R12
R13
Rhodium Storage Reactions:
R14
R15
R16
R17
R18
R19
Barium Storage Reactions:
R20
R21
Hydrocarbon (HC) Storage Reaction:
R22
The corresponding reaction rates are defined as follows:
(209)
(210)
(211)
(212)
(213)
(214)
79
3. Theory
(215)
(216)
(217)
(218)
(219)
(220)
(221)
(222)
(223)
(224)
(225)
(226)
(227)
(228)
where
(229)
(230)
(231)
The equilibrium constants in reactions 6, 8 and 9 are determined by:

(232)
80
3. Theory
(233)
(234)
The rate for reaction 5 results from:

approach 1:
approach 2:
where:
(235)
(236)
(237)
The rate for reaction 22 (HC storage) is defined as:

(238)
where
is obtained from the correlation:

(239)
3.8.3. HSO-SCR Catalyst Reactions, Steady-State Approach

Availability
BOOST
FIRE
Overview
This pre-defined reaction model is dedicated to the simulation of HSO
(Hydrolysis-SCR-Oxidation) systems. These type of NOx reduction systems consist of three
different coating sections in one (or more) catalyst(s) that are designed to support individual
reactions. These are the hydrolysis of isocyanic acid, the selective catalytic reduction of NOx
with ammonia and the oxidation of ammonia. For steady-state applications Eley-Rideal kinetic
approaches are commonly accepted in the literature. The following pre-defined reaction model
81
3. Theory
comprises seven reactions based on publications presented in the literature [75
[98]
].
page [97]
, 78
page
Kinetic Model
R1
R2
R3
R4
R5
R6
R7, approach 1
R7, approach 2
The corresponding reaction rates for the reactions 1-6 are defined as follows:
(240)
(241)
(242)
(243)
(244)
(245)
where:
(246)

approach 1:
approach 2:
where:
(247)
82
3. Theory
(248)
(249)
3.8.4. HSO-SCR Catalyst Reactions, Transient Approach

Availability
BOOST
FIRE
Overview
This pre-defined reaction model is dedicated to the simulation of HSO
(Hydrolysis-SCR-Oxidation) systems. These types of NOx reduction systems consist of three
different coating sections in one (or more) catalyst(s) that are designed to support individual
reaction. These are the hydrolysis of isocyanic acid, the selective catalytic reduction of NOx
with ammonia and the oxidation of ammonia. The model explicitly takes into account the ad/
desorption of ammonia at the solid surface and therefore is dedicated to resolve transient
operating conditions. The stored amount of ammonia influences the three different SCR
reactions, the oxidation of ammonia and the oxidation of nitric monoxide. Additionally steadystate rate approaches are used for the reactions in the hydrolysis and oxidation catalyst section.
The pre-defined reaction model comprises nine reactions that are discussed in more detail in [78
page [98]
].
Kinetic Model
R1
R2
R3
R4
R5
R6
R7
R8
R9, approach 1
R9, approach 2
R10
(250)
(251)
83
3. Theory
(252)
(253)
(254)
(255)
(256)
(257)
where:
(258)

approach 1:
approach 2:
where:
(259)
(260)
(261)
3.8.5. Lean NOx Trap

Availability
BOOST
FIRE
84
3. Theory
Overview
This pre-defined reaction model describes a Lean NOx Trap catalyst considering catalytic
reactions, O2 surface storage reactions and NOx storage reactions. The last reaction set can
be chosen as either an ash core model approach or as surface storage reactions. BOOST/FIRE
take into account the following 16 reactions:
Kinetic Model
R1
R2
R3
R4
R5
R6
R7
R8
R9
R10
R11
R12
R13
R14
R15
R16
For all reaction rates the following definition applies:
(262)
The corresponding reaction rates for the catalytic reactions 1-10 are defined as follows:
(263)
(264)
(265)
85
3. Theory
(266)
(267)
(268)
(269)
(270)
(271)
(272)
Storage and release of O2 is described by reaction 11 and depends on the surface oxygen ratio:
(273)
(274)
where the engine lambda eng is evaluated from the species composition in the bulk gas
page [95]
according to Brinkmeier [10
] is described by the equation
(275)
A fuel CHx with ratio of x=1.814 is assumed and the mole fraction of oxygen in air yO2,air is
assumed to be 0.2095.
3.8.5.1. Nitric Oxides Storage Approach
Two approaches are available for the reactions 12 to 16 describing the NOx storage and release
of barium carbonate.
86
3. Theory
3.8.5.1.1. First approach - Ash Core Model
The first approach follows the ash-core model approach developed by ICVT Stuttgart (see also
page [97]
page [95]
[63
] and [20
], where NOx is stored as barium nitrate Ba(NO3)2 forming a so called
ash growing into barium carbonate BaCO3 clusters. The corresponding reaction rates are:
(276)
(277)
(278)
(279)
(280)
Here
=r/RBa,p is the relative ash core front position in the barium cluster particle (as shown
in the following figure) which varies between 0 and 1, and

is the fraction of barium
nitrate (ash) at the current ash front position in the ash core. The specific particle surface area as
function of the particle front position
results from an empirical approach and is described by
(281)
where p,min and p,max are the minimum and the maximum values of the particle surface area
per catalyst unit volume, and Ba,p is the ratio between p,max and p,min. The same approach is
applied for the catalytic surface area of the NOx storage and regeneration, geo,F , which is
(282)
trans
is the geometrical surface area of the catalyst. One can show that there is the following
relation between the fraction of barium nitrate in the ash core

coverage fraction of barium nitrate
which yields
and the surface site

(283)
The specific storage volume of the barium cluster particle is evaluated by the integration over the
particle radius RBa,p, as described by
(284)
In general the mole number of barium nitrate cluster particles is described by

(285)
where
(kmol/m ) is the storage capacity of the barium carbonate surface site. Furthermore,
must fulfill the following relation, described by
(286)
Ba,p
87
3. Theory
3
where cBa,p (mol/m ) is the molar density of the barium cluster particle. By combining equations
page [87]
page [87]
page [87]
(Eq.284
), (Eq.285
), and (Eq.286
) cBa,p is determined by
(287)
Figure 36. Growing of Barium Nitrate Ash Core Front into Barium Carbonate Cluster during NOx Stora
Depending on the excess oxygen ratio EOR, the model distinguishes between NOx storage
and NOx regeneration, where NOx storage may occur after full or after incomplete regeneration
depending on the front position of the previous storage .
The excess oxygen ratio is the amount of molecular oxygen in the gas divided by the amount
of required oxygen for full combustion of carbon and hydrogen minus the provided oxygen in
nitric-oxides and other oxygen compounds. It is calculated with the bulk gas composition by the
equation
(288)
z is the number of oxygen in the molecule AOz where A is an arbitrary element. In the molecule
CxHy, x and y are the number of carbon and hydrogen atoms, respectively. For EOR>1 NOx
storage and for EOR<1 regeneration occurs.
The front position
depends on the state of the NOx regeneration. If the previous regeneration
was complete, or the actual front position is deeper than the front position of the previous
regeneration (
), it is determined by the equation
(289)
If the actual front position is not as deep as front position of the previous regeneration
(
), it is determined by the equation
(290)
The storage and regeneration reactions take place on the ash core front in the barium cluster
particle. Diffusive transport of the products and educts between the ash core front and catalytic
surface layer takes place. For every species of the gas phase an additional ordinary differential
front
equation has to be solved to determine the species mole fraction on the ash core front yk
, as
described by the equation
(291)
88
3. Theory
-4
is the volume fraction of the barium cluster particle which is assumed to be 10 , DBa.p is the
pore diffusion coefficient, i,k is the stoichiometric coefficient of species k in reaction i, and
is the reaction rate of reaction i. Quasi-steady conditions are assumed to determine the
L
species mole fraction in the catalytic surface layer yk .
Ba,p
3.8.5.1.2. Second approach - Surface Storage

In the second approach NOx is stored on the surface. Depth-growth processes are not taken into
account. Here, the corresponding reaction rates are:
(292)
(293)
(294)
(295)
(296)
3.8.6. NOx Trap Catalyst Reactions

Availability
FIRE
Overview
The following set of four reactions is applied in this pre-defined kinetic model:
Kinetic Model
R1
R2
R3
R4
(297)
where:
(298)
(299)
89
3. Theory
(300)
(301)
(302)
(303)
(304)
3.8.7. Filter Regeneration with Oxygen

Availability
BOOST
FIRE
Overview
The regeneration (removal of the deposited soot) of a loaded PF is most commonly facilitated by
increasing the temperature to a level where the rates of the relevant regeneration reactions are
fast enough to burn-off the soot in a relatively short time. FIRE/BOOST takes into account the
following 2 reactions in this pre-defined kinetic model:
Kinetic Model
R1
R2
The corresponding reaction rates for the reactions 1 and 2 are defined as follows:
(305)
(306)
where the temperature dependence of the factor fCO is given by:

(307)
90
3. Theory
FIRE/BOOST additionally offers to define this regeneration mechanism for two different layers
of soot. Therefore a sub-layer can be specified and different kinetic parameters can be applied
there.
3.8.8. Filter Regeneration with Oxygen and Nitric Dioxide

Availability
BOOST
FIRE
Overview
The soot regeneration with oxygen and nitric dioxide implemented in BOOST considers the
following three reactions:
Kinetic Model
R1
R2
R3
R4
The first two reactions take place at rather high temperature (>900K) whereas the third and
the fourth reaction occur at temperatures around 600 K. The set of all four reactions offers the
possibility to investigate soot regeneration within a wide range of temperatures.
page [90]
The reaction mechanism defined in Section Filter Regeneration with Oxygen
is applied
in this pre-defined reaction set in the same way. The kinetic approach of the third and fourth
reaction is given by:
(308)
This set of four reactions can be defined in two different soot layer zones with different reaction
parameters. With the specification of a sub-layer height, catalytically supported reactions near
the filter wall can be modeled.
3.8.9. Filter Regeneration with Oxygen, Nitric Dioxide and NO-Oxidation

Availability
BOOST
FIRE
Overview
The soot regeneration with oxygen and nitric dioxide and NO oxidation, implemented in BOOST,
considers the following four reactions:
91
3. Theory
Kinetic Model
R1
R2
R3
R4
R5
In addition to the four reactions summarized in Section Filter Regeneration with Oxygen and
page [91]
Nitric Dioxide
, the reversible oxidation of nitric monoxide to nitric dioxide is considered.
The rates of the first three reactions are described in Section Filter Regeneration with Oxygen
page [91]
and Nitric Dioxide
and the rate of the fourth reaction is given in Section DOC Catalyst
page [77]
Reactions
.
3.8.10. Filter CSF Catalytic Reactions

Availability
BOOST
FIRE
Overview
The predefined CSF Catalytic Reaction model considers the following four reactions:
Kinetic Model
R1
R2
R3
R4
These (oxidation) reactions are assumed to take place in the catalyzed wall of a PF
independently of the presence of soot. The corresponding reaction rates are defined as follows:
(309)
(310)
(311)
92
3. Theory
where
(312)
(313)
(314)
where
(315)
(316)
3.8.11. Nomenclature
Units
2
ageo,F
Geometrical surface area on the ash core front (LNT

model)
(m /m )
ap,max
Maximum specific particle surface area (LNT model)
(m /m )
ap,min
Minimum specific particle surface area (LNT model)
(m /m )
areac
Reactive surface area of the catalyst
(m /m )
atrans
Geometrical surface area (GSA) of the catalyst
(m /m )
ck
Concentrations of species k in the bulk gas
(kmol/m )
ck
Concentrations of species k in the reactive surface layer
(kmol/m )
cBa,p
Molar Density of the barium cluster particle
(kmol/m )
Term in reaction rate equation
(variable)
DBa,p
Pore diffusion coefficient (LNT model)
(m /s)
fCO
Temperature dependence factor of filter regeneration with

oxygen
(-)
Arrhenius frequency factor
(variable)
Term in reaction rate equation
(variable)
Keq
Equilibrium constant
(variable)
Nk
Mole number of species k
(kmol/m )
Pressure
(Pa)
Radial coordinate
(m)
Reaction rate of reaction i
(kmol/(m s))
(kJ/(kmolK))
3
3
3
93
3. Theory
RBa,p
Radius of the barium cluster particle (LNT model)
(m)
TA
Arrhenius activation temperature
(K)
Temperature
(K)
VBa,p
Storage volume for the barium cluster particle (LNT model) (m )
yk
Mole fraction of species k in the bulk gas
yk
Mole fraction of species k in the reactive surface of the gas (kmol/kmol)

phase
yk
front
Mole fraction of species k on the ash core front (LNT

model)
(kmol/kmol)
Surface site coverage fraction of species k
(-)
Coverage fraction of species k on the current ash core

front position (LNT model)
(-)
Zk
Zk
front
(kmol/kmol)
Greek Letters
Ratio of maximum and minimum specific particle surface
area (LNT model)
(-)
Surface coverage dependency factor
(-)
Volume fraction of the barium cluster particle in the

catalyst (LNT model)
(m /m )
Shift factor from fast to slow SCR reaction (R2, R3, R4 in

SCR steady kinetics)
(-)
Excess oxygen ratio
(-)
Stoichiometric coefficient
(-)
Dimensionless radius of current ash core front position

(LNT model)
(-)
st
Dimensionless ash core front position of previous storage (-)

process (LNT model)
Ba,p
Ba,p
Site density
(kmol/m )
Indices
94
atm
Atmospheric
Ba,p
Barium cluster particle (LNT model)
eng
Engine
EOR
Excess Oxygen Ratio
equ
Equilibrium
Reaction index
3. Theory
k
Species index
solid
Solid
3.9. Literature
1. Ahn T., Pinczewski V. and Trimm D.L., 'Transient Performance of Catalytic Combustors for
Gas Turbine Applications.' Chemical Engineering Science 41, 1986, 55-64.
2. Baehr H. D., Stephan K., 'Waerme- und Stoffuebertragung', Springer, Berlin Heidelberg,
New York, 1994.
3. Bardon S., Bouteiller B., Bonnail N., Girot P., Gleize V., Oxarango L., Higelin P., Michelin
J., Schuerholz S. and Terres F. "Asymmetric Channels to Increase DPF Lifetime", SAE
2004-01-0950, 2004.
4. Barin I. 'Thermochemical Data of Pure Substances'. 3rd Edition, John Wiley & Sons Inc,
New York, London, Sidney, 1985.
5. Becker C., Reinsch B., Strobel M., Frisse H. P. and Fritsch A. 'Particulate Filter Made of
Cordierite - Design and Regeneration Management', MTZ 2008-06, Vol. 69, pp. 20-26, 2008.
th
6. Bird R. B., Stewart W. E. Lightfoot E. N. 'Transport Phenomena', 6 Edition, John
Wiley&Sons Inc., New York, London, Sydney, 1965.
7. Birkhold F., Meingast U., Wassermann P., Deutschmann, O. 'Analysis of the Injection of
Urea-water-solution for automotive SCR DeNOx-Systems: Modeling of Two-phase Flow and
Spray/Wall-Interaction'. SAE 2006-01-0643, 2006.
8. Birkhold F., Meingast U., Wassermann P., Deutschmann, O. 'Modeling and simulation of
the injection of urea-water-solution for automotive SCR DeNOx-systems'. Appl. Catal. B:
Environ. 70, pp. 119-127, 2007.
9. Bissett E. J. 'Mathematical model of the thermal regeneration of a wall-flow monolith diesel
particulate filter'. Chem. Eng. Sci. , 39:1233-1244, 1984.
10. Brinkmeier C. 'Automotive Three-Way Exhaust Aftertreatment under Transient Conditions Measurements, Modeling and Simulation', 2006, PhD-Thesis, University of Stuttgart.
11. Chen D.K.S. and Cole C.E. 'Numerical Simulation and Experimental Verification of
Conversion and Thermal Responses for a Pt/Rh Metal Monolithic Converter'. SAE 890798,
1989.
12. Coltrin M.E., Kee R.J., Rupley F.M. and Meeks E. 'Surface Chemkin III: A Fortran Package
for Analyzing Heterogeneous Chemical Kinetics at a Solid Surface - Gas Phase Interface'.
Sandia National Laboratories Report, SAND96-8217 Unlimited Release, 1996.
13. DieselNet Technology Guide 'Ceramic Monolith Substrates', May 2001, URL http://
www.dieselnet.com.
14. Froment G. F. and Bischoff K. B. 'Chemical Reactor Analysis and Design', John Wiley&Sons
Inc., New York, London, Sydney, 1990.
15. Fuller E.N., Schettler P.D. and Giddings J.C. 'A new method for the prediction of gas phase
diffusion coefficients'. Ind. Eng. Chem. 58:19-27, 1966.
16. Gaiser G. and Mucha P. 'Prediction of Pressure Drop in Diesel Particulate Filters
Considering Ash Deposit and Partial Regeneration', SAE 2004-01-0158, 2004.
17. Gordon, S. and McBride, B.J. 'Computer Program for Calculation of Complex Chemical
Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks and
Chapman-Jouguet Detonations'. NASA SP-273, 1971.
18. Guo Z. and Zhang Z. 'Multi-Dimensional Modeling and Simulation of Wall-Flow Diesel
Particulate Filter During Loading and Regeneration', SAE 2006-01-0265, 2006.
19. Haralampous O. A., Dardiotis C. K., Koltsakis G. C. and Samaras Z. C. 'Study of Catalytic
Regeneration Mechanisms in Diesel Particulate Filters Using Coupled Reaction Diffusion
Modeling', SAE 2004-01-1941, 2004.
20. Hauff C. H. 'Implementierung des Modells eines NOx-Speicherkatalysators in das
Simulationstool BOOST', Master thesis at ICVT, Stuttgart University, 2007.
21. Hayes, R.E. and Kolackowski, S. 'Introduction to Catalytic Combustion'. Gordon and Breach
Science Publishers, Amsterdam, 1997.
22. Herzog P.L., Strigl T., Diewald R., and Wanker R. 'Particlulate filter - a key technology for
HSDI diesels: From simulation to series application'. JSAE 20025356, 2002.
23. Hughes K. W. and Floerchinger P., 'Ultra Thinwall Light-off Performance - Varying
Substrates, Catalysts, and Flow Rates; Models and Engine Testing', SAE 2002-1-352.
95
3. Theory
24. Huynh J. H., Cuong T. and Johnson, Yang S.T., Song L. and Bagley and Warner J.R.
'A one-dimensional computational model for studying the filtration and regeneration
characteristics of a catalyzed wall-flow diesel particulate filter', SAE 2003-01-0841, 2003.
25. Johnson T. V. 'Diesel Emission Control in Review', SAE 2000-01-0184, 2000.
26. Kaviani M. 'Principles of Heat Transfer in Porous Media', Mechanical Engineering Series,
Springer, Berlin Heidelberg, New York, 1991.
27. Kee R.J., Dixon Lewis, G., Warnatz J., Coltrin M.E. and Miller J.A. 'A Fortran Computer
Package for the Evaluation of Gas Phase Multicomponent Transport Properties'. Sandia
National Laboratories Report, SAND86-8246, 1986.
28. Kee R.J., Rupley F.M. and Miller J.A. 'The Chemkin Thermodynamic Database'. Sandia
National Laboratories Report, SAND87-8215, 1987.
29. Khinast J., 'Kinetik, Reaktionsmechanismus und Simulation eines trockenen
Rauchgasentschwefelungsverfahren', PhD-thesis, Technical University Graz, 1995.
30. Kirchner T. and Eigenberger G., 'Optimization of the Cold-Start Behaviour of Automotive
Catalysts Using an Electrically Heated Pre-Catalyst', Chemical Engineering Science 51,
1996, 2409-2418.
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3.10. Appendix
3.10.1. Analysis Formulae
(317)
(318)
A is an arbitrary element, z the number of oxygen atoms in the molecule AOz. x and y are the
number of carbon and hydrogen atoms in an arbitrary composition of a hydrocarbon CxHy,
respectively.
(319)
A is an arbitrary element, z the number of oxygen atoms in the molecule AOz. x and y are the
number of carbon and hydrogen atoms in an arbitrary composition of a hydrocarbon CxHy.
(320)
(321)
(322)
(323)
98
3. Theory
3.10.2. Conversion of Mole and Volume Fractions and ppm's to Mass Fractions and
Vice Versa
The correlation between mole fractions, volume fractions and parts per million (ppm) is given by:
One mole fraction is identical to one volume fraction
6
One mole fraction is 10 ppm
The evaluation of mass fractions out of mole (or volume) fractions is given by
(324)
where wk is the mass fraction, yk is the mole fraction and Mk is the molar mass of the species k.
The equation shows that for the evaluation of the individual k species mass fractions, the molar
masses of the K species have to be known. For a system consisting of H2 and O2 with identical
mole fractions (i.e. yH2=0.5, MH2 = 2 kg/kmol and yO2= 0.5, MO2 = 32 kg/kmol) the mass fractions
are given by:
(325)
The evaluation of mole (or volume) fractions out of mass fractions is given by the following
formula
(326)
For a system consisting of H2 and O2 with identical mass fractions (i.e. wH2 = 0.5, MH2 = 2 kg/
kmol and wO2=0.5, MO2 = 32 kg/kmol) the mole fractions are given by:
(327)
99
4. FIRE Aftertreatment
In this section the application FIRE Aftertreatment is presented.
4.1. Input Data

This chapter explains how catalyst input data can be generated within the FIRE Workflow
Manager and describes the data in the Solver Steering File for the FIRE Aftertreatment Module.
Aftertreatment examples are available in the Examples Manual and in the installation package.
4.1.1. Run Mode

Select Run mode in the parameter tree to access the Run mode pull-down menu and then
select Timestep or Steady.
Note:
Steady simulations of chemical reactions require the specification of the Pseudo time
step for aftertreatment at Run mode. For steady pressure drop simulations without
chemical reactions, the pseudo time step is not necessary.
4.1.2. Module Activation

Select Module activation in the parameter tree to access the Aftertreatment toggle switch.
Turn on toggle switch to activate.
Note:
The Aftertreatment Module cannot be activated without the Species Transport Module
(General).
4.1.3. Aftertreatment
The Aftertreatment parameter tree is displayed in the Modules folder as follows:
Figure 37. Aftertreatment Parameter Tree
Click on Aftertreatment TNG with the right mouse button to access the following options:
Import from BOOST
Catalyst: Insert
DPF: Insert
Reactive Porosity: Insert
page [101]
Refer to the corresponding sections Catalyst Specification
, General Particulate Filter
page [144]
page [165]
Specification,
Reactive Porosity Specification
and Aftertreatment-Device Import
page [178]
from BOOST
for further details.
4.1.4. Catalyst Specification

To add a catalyst to the project, click on Aftertreatment TNG in the parameter tree with the
right mouse button and select Catalyst: Insert from the submenu. To delete a catalyst from the
project, click on the name of the catalyst (i.e. Catalyst[1]) with the right mouse button and select
Remove from the submenu.
The specification of a catalyst comprises data over its geometry, its fluid and thermodynamic
behavior and the conversion reactions taking place.
100
Copy from CAT allows the complete set of input data to be copied from Catalyst[X] to the
present catalyst.
Figure 38. Copy from CAT Function
This input data is discussed in the following sub-sections.

4.1.4.1. Catalyst Specification
Select Catalyst specification in the parameter tree to access the following input fields:
4.1.4.1.1. Catalyst Specification
Typical Values
and Ranges
Cell selection
Supply a cell selection that defines the

geometry of the catalyst.
NoSelection
(default)
Inlet face selection
Supply a face selection that defines the inlet

plane of the catalyst.
NoSelection
(default)
Outlet face selection
Supply a face selection that defines the outlet

plane of the catalyst.
NoSelection
(default)
Monolith initialization
temperature
Determines the initial temperature of the

catalyst.
293.15-1500 (K)
4.1.4.1.2. Catalyst Type: Square Cell Catalyst

Typical Values
and Ranges
2
Cell density (cpsi)
Determines the type of monolith: Number of

2
channels per in = N.
100-900 (1/in )
Wall thickness
Determines the thickness of the monolith's

walls = Wall.
0.006-0.015 (in)
Washcoat thickness
Determines the thickness of the washcoat =

WC. For activated Activate Washcoat Layer
(WCL) Model a value greater than zero is
required.
0-0.003 (m)
4.1.4.1.3. Catalyst Type: General Catalyst

Typical Values
and Ranges
Open frontal area
(OFA)
Determines the open frontal area (= fluid volume

fraction) of monolith ( ).
0.50-0.75 (-)
Hydraulic
diameter
Determines the hydraulic diameter dhyd of the

monolith.
0.001-0.005 (m)
101
4.1.4.2. Pressure Drop Specification
The pressure loss of the flow within a catalytic converter is determined by a flow-resistance
model and corresponding parameters, which have to be supplied by the user. All necessary input
data are summarized in the following sections.
4.1.4.2.1. Pressure Drop Models
Four different pressure drop models are available to calculate the pressure drop within the
catalyst:
4.1.4.2.1.1. Tube Friction
The Tube Friction pressure drop model is especially applicable for flow through catalysts where
empirical data of the pressure drop are not available. The pressure drop is based on the flow of
fluid along the channels of the catalyst and the pressure drop is calculated due to the wall friction
within pipes:
(328)
The notation used is as follows:

Pressure gradient within porous material
dh
wi
Mean hydraulic diameter =

A
Non-circular cross-sectional area
Lper
Wetted perimeter
Interstitial (local) velocity components in the tubes (
Laminar tube friction (HAGEN-POISEUILLE)

= 1.0 for cross sections with circular shapes
= 0.89 for cross sections with quadratic shapes
(user-supplied input)
Turbulent tube friction (BLASIUS)
Reynolds number
To activate the Tube friction pressure drop model, select Tube friction from the Pressure drop
model pull-down menu to access the following input fields:
Typical Values
and Ranges
Shape factor
This specifies a shape factor for the laminar tube

friction. In the laminar case the tube friction is
dependent on the shape of the cross-sectional area.
= 1.0 for cross sections with circular shapes.
= 0.89 for cross sections with quadratic shapes.
0.8-1 (-)
4.1.4.2.1.2. Forchheimer
If Forchheimer is chosen as pressure drop model, then the pressure gradients within the catalyst
channels are calculated with following equation
102
(329)
The linear and the quadratic term take into account the viscous losses and the inertial losses,
respectively, of the flow inside the catalyst channels.
2
Viscous loss coefficient (x-, y- and z-components) (1/m )

2
Molecular (laminar) dynamic viscosity of domain fluid (Ns/m )

wi
Interstitial (local) velocity components in porous medium according to the local

volume-fraction
Inertial loss coefficient (1/m)
Domain fluid density
To activate the Forchheimer pressure drop model, select Forchheimer from the Pressure drop
Typical Values
and Ranges
Zeta-value
This specifies the parameter ( ) defining the

dependency between the velocity and the pressure
loss per unit length of porous material.
0-100 (1/m)
Alpha value
This specifies the parameter ( i) defining the

dependency between the velocity in the i direction,
the laminar viscosity, and the pressure loss per
unit length of porous material. Only if Undirected
is selected for Porosity Type, direction dependent
alpha values ( i) can be defined to simulate an
unisotropic porous media.
0-10 (1/m )
Instead of the direct specification of the pressure drop model parameters Alpha and Zeta, a set of
corresponding measured pressure drop / velocity pairs and the corresponding reference density
and viscosity could be specified. During a pre-processing step FIRE then fits Alpha and Zeta
from this data.
Typical Values
and Ranges
3
Reference Density
This specifies the density of the medium which is

used in the experiment, where the pressure/velocity
data specified in the table are evaluated.
0.5-50 (kg/m )
Reference
Viscosity
This specifies the viscosity of the medium which is

used in the experiment, where the pressure/velocity
data specified in the table are evaluated.
5.10 -5.10 (Ns/

2
m )
-7
-4
Velocity Pressure Drop Table - Forchheimer
103
Typical Values
and Ranges
Interstitial velocity This specifies the measured interstitial velocities
w
(for fitting Alpha and Zeta, at least three different
velocities are necessary).
Pressure Gradient
dp/dx
0-50 (m/s)
This specifies the measured pressure gradients

-400000-0 (N/
3
corresponding to the different velocities (for positive
m )
pressure drops over the monolith length, the pressure
gradients are negative!)
4.1.4.2.1.3. Re formulation
If Re formulation is chosen as pressure drop model, the pressure gradients within the catalyst
channels are calculated with following equation:
(330)

dh
Mean hydraulic diameter =

A
Non-circular cross-sectional area
Lper
Wetted perimeter
wi
Interstitial (local) velocity components in porous medium according to

the local volume-fraction
General Re-number dependent correlation for the friction factor

Reynolds Number
(square:0.89)
The friction factor f is described as a function of the Reynolds Number Re and changes
depending on the flow regime (laminar, transition or turbulent):
(331)
The bounds for the transition region from laminar to turbulent are set by Reynolds numbers of
Relam = 2300 and Returb = 5000. In the turbulent region, fturb is considered as a constant input
value. In the laminar region flam is given by
(332)
To activate the Re formulation pressure drop model, select Re formulation from the Pressure
drop model pull-down menu to access the following input fields:
Typical Values
104
Coefficient a
Input for the calculation of the general Re number

dependent correlation for the friction factor.
64 (-)
Coefficient b
Input for the calculation of the general Re number

dependent correlation for the friction factor.
-1 (-)
Turbulent
Turbulent Friction Factor
0.019
Channel Shape
Input for the Fanning Friction Factor
Square: 0.89
4.1.4.2.1.4. Power Law

For catalysts where empirical data of the pressure drop are available, the power law option may
be suitable. The empirical pressure drop is used to prescribe the user-supplied pressure drop
coefficients:
(333)

wi
,
Interstitial (local) velocity components through porous material

Power law parameters
To activate the power law pressure drop model, select Power law from the Pressure drop
Typical
Values and
Ranges
alpha-value
This specifies the parameter defining the

0.1-1000 (-)
dependency between velocity and the pressure loss per
unit length of porous material.
beta-value
0-2 (-)
This specifies the parameter defining the
dependency between the velocity and the pressure loss
per unit length of porous material.
4.1.4.2.1.5. User
If User is chosen as pressure drop model, the pressure drop is calculated according to the
coding in the user routine usepor_pres.f.
4.1.4.2.2. Turbulence Treatment
Within the single channels of a catalytic converter, the turbulence kinetic energy k is calculated
by the standard transport equation. To take into account the laminarization process within the
single channels the dissipation rate is calculated from the algebraic equation shown below:
(334)
Crel is a relative turbulent length scale, which is multiplied with the hydraulic channel diameter
dhyd and estimates the turbulence characteristics inside the monolith channels. Crel is a problem
dependent quantity which has to be specified by the user.
105
Typical Values
and Ranges
Rel. turb. length
scale Crel
Relative turbulent length scale which is multiplied

with the hydraulic channel diameter to estimate the
turbulence characteristics within monolith channels.
0.0001-0.02 (-)
4.1.4.3. Catalyst Physical Properties

Select Catalyst Physical Properties in the parameter tree to access the following input fields:
4.1.4.3.1. Catalyst Physical Properties
Typical Values
and Ranges
Density
Determines the bulk density of the monolith material

considering the volume in the pores.
400-2000 (kg/
3
m )
Thermal
conductivity
Determines the thermal conductivity of the monolith

material (= bulk solid material considering the volume
in the pores). The thermal conductivity can either be
specified as a constant value or as a table where the
value changes as a function of temperature. Click on
0.1-50 (W/(mK))
to define table data.

Specific heat
Determines the specific heat of the monolith material 500-2000 (J/

(= bulk solid material considering the volume in the
(kgK))
pores). The specific heat can either be specified as a
constant value or as a table where the value changes
as a function of temperature. Click on
table data.
Anisotropic cond.
Factor
to define
Corrects the diffusion coefficients of the solid

temperature equation normal to axial direction. A
value of 1.0 simulates an isotropic conductivity. A
value of 0.5 would be a good choice for monoliths.
The anisotropic conduction factor is not used if the
user-defined parameter ATM_ACTIV_RADIATION
is specified and the current catalyst is selected as
shown in the following figure. Then the effective
thermal conductivity including radiation is used
instead of the default anisotropic model (see section
page [10]
Anisotropic Heat Conduction Matrix
)
0-10 (-)
Figure 39. User Defined Parameters for Effective Heat Conduction Specification
4.1.4.3.2. Mass Transfer Model

FIRE allows to specify mass and heat transfer models independently. The following mass
transfer models are available:
106
Typical Values
and Ranges
Type of transport
coefficients
Mass Transfer
Multiplier
Sieder/Tate:
The Sieder/Tate correlation is used to calculate heat
page [29]
and mass transfer coefficients (Eq.78
).
Hawthorn:
The Hawthorn correlation is used to calculate heat
page [29]
).
Hausen:
The Hausen correlation is used to calculate heat and
page [29]
mass transfer coefficients (Eq.79
).
constant:
Constant values which have to be defined by
the user are taken as heat and mass transfer
coefficients.
Sieder/Tate
(default)
Mass transfer coefficient

Martin:
The Martin correlation is used to calculate heat and
page [29]
).
user:
The user can specify the transfer coefficients in
use_cattra.f.
0.1-10 (m/s)
Specify a factor by which the gas diffusion coefficient

of the mass transfer model is scaled. Possible input
is constant (mass transfer of every species is scaled
in the same way) or table (mass transfer of selected
species is scaled).
0.01-10 (-)
4.1.4.3.3. Heat Transfer Model

The following heat transfer models are available:
Typical Values
and Ranges
Type of transport
coefficients
Sieder/Tate:
The Sieder/Tate correlation is used to calculate heat
page [29]
).
Hawthorn:
The Hawthorn correlation is used to calculate heat
page [29]
).
Hausen:
The Hausen correlation is used to calculate heat and
page [29]
).
constant:
Constant values which have to be defined by
the user are taken as heat and mass transfer
coefficients.
Sieder/Tate
(default)

Martin:
The Martin correlation is used to calculate heat and
page [29]
).
5-500 (W/(m K))
107
user:
The user can specify the transfer coefficients in
use_cattra.f.
Heat Transfer
Multiplier
Specify a factor by which the heat transfer is scaled.
0.1-10 (-)
4.1.4.3.4. Catalyst Segmentation

FIRE provides a simple model to take into account perforations in the catalyst. If Repeat
turbulent inlet region is activated, the distance to the channel inlet in the heat and mass
transfer models (Sieder/Tate, Hausen, Hawthorn and Martin) is reset at every location of a
page [28]
perforation (see length l in section Transfer Coefficients
).
Typical Values
and Ranges
Repeating Length Determines the repeating length of the uniformly
distributed perforations.
0.001-0.2 (m)
4.1.4.3.5. External Heat Source

FIRE allows to specify constant heat sources for arbitrary cell selections. The specification
is done for catalyst, reactive porosity and particulate filter separately. A warning check is
performed, if a cell selection is specified more than one time.
Select Activate at External heat source and click New external heat source for every heat
source selection to be specified:
Figure 40. Specification of External Heat Sources
Select HeatSource_X to open the window for the heat source specification. To delete a heat
source select the check box at delete? and click Delete external heat source.
Figure 41. Specification of External Heat Sources
Typical Values
and Ranges
Cell selection
Determines the cell selections for which the constant

heat sources are applied. Click on
table or formula data.
Heat Source
108
NoSelection
to define
Determines the quantity of heat introduced.
0-10 (W/m )
4.1.4.4. Washcoat
Two different approaches are available to model heterogeneous reactions. In the standard model
approach, the pore diffusion through the washcoat layer(s) is neglected. In the advanced model
approach, pore diffusion is taken into account. Therefore, every washcoat layer is discretized in
the direction perpendicular to the catalyst solid surface. The standard approach is equivalent to
the advanced approach with only one washcoat layer of one computational cell. Therefore, the
former specification at Conversion Reactions is now done at the My_Reaction branch. The
advanced approach, taking into account pore diffusion through the washcoat layers, requires the
specification of Transport Model and Reaction Model for each washcoat layer respectively.
Note:
For a deactivated button Activate Washcoat Layer (WCL) Model, the set-up of the
Conversion Reactions is located in the first reaction branch My_Reaction. For the
activated washcoat layer model one has to specify conversion reactions as well as a
transport model for every layer separately.
Note:
The washcoat layer (WCL) model requires a Washcoat Thickness greater than zero to
be specified at Catalyst Specification.
Figure 42. Washcoat - Activated Washcoat Layer (WCL) Model
If Activate Washcoat Layer (WCL) Model is selected, the following input data has to be
specified:
Typical Values
and Ranges
-6
Layer Thickness
Determines the dimensionless layer thickness

for every washcoat layer. The sum over all layer
thicknesses must be 1.0. The dimensioned layer
thickness is determined by multiplication with the
Washcoat Thickness.
10 -1 (-)
No. Grid Points
Determines the number of computational cells of

each washcoat layer.
1-10 (-)
109
Ref. WCL Volume
Determines the specific reference washcoat

0.01 (-)
layer thickness
as described in section
page [20]
Pore Diffusion Model
. With Calculate Spec.
Washcoat Layer Volume, a reasonable default
value based on the geometrical specification is
calculated.
Density
Determines the bulk density of the washcoat

layer materials. Together with the density
specified at Catalyst Physical Properties, a
solid mixture density is calculated.
400-2000 (kg/m )
Reaction Model
User-given name of the reaction model for each

washcoat layer.
My_Reaction
(default)
Transport Model
User-given name of the transport model for each

washcoat layer.
My_Transport
(default)
4.1.4.4.1. Reaction Model (Conversion Reactions)

Several different reaction models are available. Either no reactions are taken into account,
pre-defined reaction models are chosen or the application of user-defined models is possible.
If Activate Washcoat Layer (WCL) Model is selected, one has to specify a reaction model
for each washcoat layer separately. More detailed information about the individual reaction
page [77]
mechanisms is given in Section DOC Catalyst Reactions
.
The pre-defined reaction models use global kinetic approaches given by Langmuir Hinshelwood
equations and also transient mechanisms where adsorption and desorption steps are explicitly
taken into account. All reaction models are supplied with default values for the individual
kinetic parameters. The user can use the kinetic model and adjust all kinetic parameters. Note
that the suggested reaction parameters have been successfully applied to several validation
simulations, but they may have to be adjusted for use in other types of catalysts. In this case it
is recommended to apply the pre-defined reaction model and to supply it with adequate reaction
parameters.
The following pre-defined reaction models are available:
1. Diesel Oxidation Catalyst (DOC). This model is dedicated for DOCs comprising the three
major oxidation reactions of CO, HC and NO.
2. Three Way Catalyst (TWC). This model is a dedicated TWC model comprising seven
conversion reactions and surface storage reactions on cerium, rhodium and barium. By
selecting specific reactions and adapting the related kinetic parameters, this model also can
be applied to other catalysts such as DOCs.
3. Selective Catalytic Reduction (SCR), Steady Kinetics. This model comprises seven
reaction rates which can be enabled/disabled individually for three different reaction sections
in the catalyst. The SCR rates use Eley-Rideal mechanisms, thus it assumes steady-state
conditions for the reaction steps of adsorption, catalytic reaction and desorption.
4. Selective Catalytic Reduction (SCR), Transient Kinetics. This model comprises nine
reactions that can be enabled/disabled individually for three different reaction sections in the
catalyst. The transient effect of ad-/desorption is explicitly taken into account.
5. NOx Trap Catalyst Reactions. This model comprises two conversion reactions for NO and
the surface storage of NO2 on barium.
6. Lean NOx Trap. This model comprises ten conversion reactions and surface storage on
cerium. Furthermore, it offers two approaches of storing nitric oxides: an ash core model
approach, developed by ICVT Stuttgart, and a surface storage approach.
4.1.4.4.1.1. Diesel Oxidation Catalyst (DOC)
This reaction model offers a set of three oxidation reactions. The rate equation and a set of
default values of all kinetic parameters are given. The user can adjust all kinetic parameters.
page [77]
More detailed information about this model is given in section DOC Catalyst Reactions
.
110
The different reactions can be en/disabled individually by clicking the corresponding check
boxes. This enables sub-pages for the detailed specification of the reaction parameters.
R1: CO Oxidation
The Langmuir-Hinshelwood kinetic approach is commonly

accepted in the literature for the oxidation of carbon monoxide.
The denominator takes into account the different inhibition effects
of all species involved and each reaction constant is evaluated
using Arrhenius' law.
R2: C3H6 Oxidation
R3: NO Oxidation
K1 - K5
Determines the frequency factors used in the

pre-defined Langmuir-Hinshelwood conversion
mechanism.
E1 - E5
Determines the activation temperatures used in

the pre-defined Langmuir-Hinshelwood conversion
mechanism.

accepted in the literature for the oxidation of propane as
representative of hydro carbons.
K1 - K5

mechanism.
E1 - E5

mechanism.
A reversible rate mechanism is commonly accepted in the

literature for the oxidation of nitric monoxide. Two rate approaches
are available.
The reaction constant is evaluated using Arrhenius' law. The
equilibrium constant is also a function of the temperature and is
derived from the free Gibbs reaction enthalpy.
Approach 1
Approach 2

pre-defined reversible power-law conversion
mechanism.
111
E

the pre-defined reversible power-law conversion
mechanism.
Determines the temperature dependency used in

mechanism.
4.1.4.4.1.2. Three Way Catalyst (TWC)

This reaction model offers a set of nine conversion reactions and surface storage mechanisms
at three different surface sites. The rate equation and a set of default values of all kinetic
parameters are given. The user can adjust all kinetic parameters.
page [78]
More detailed information about this model is given in Section TWC Catalyst Reactions
.
The different reactions can be enabled/disabled individually by clicking the corresponding check
boxes. When enabled, several sub-pages for the detailed specification of the reaction parameters
become enabled.
R1: CO Oxidation
R2: C3H6 Oxidation
R3: CO-NO Redox

Reaction
112

K1 - K5
Determine the frequency factors used in the

mechanism.
E1 - E5
Determine the activation temperatures used in the

mechanism.

accepted in the literature for the oxidation of propene as
representative of hydrocarbons.
K1 - K5

mechanism.
E1 - E5

mechanism.

accepted in the literature for the oxidation of carbon monoxide and
reduction of nitric monoxide.
The denominator takes into account an inhibition effect of carbon
monoxide. Each reaction constant is evaluated using Arrhenius'
law. The reaction order of carbon monoxide is a function of the
carbon monoxide concentration itself and therefore the order
changes between lean and rich conditions.
R4: H2 Oxidation
R5: NO Oxidation
Determines the reaction order of nitric monoxide in

the pre-defined reaction approach.
This is a tuning value in order to determine the

reaction order of carbon monoxide (n) in the
pre-defined reaction approach. There are two
possibilities, either a constant value for n (activate
Reaction Order and specify n), or the evaluation
of the Shift Function (activate Shift Function and
specify o).
K1 - K2
Determine the frequency factors used in the predefined conversion mechanism.
E1 - E2

pre-defined conversion mechanism.

accepted in the literature for the oxidation of hydrogen.
K1 - K5

mechanism.
E1 - E5

mechanism.

are available.
Approach 1
Approach 2
113
R6: CO-H20 Shift
R7: C3H8 Oxidation
R8: C3H6-H20 Shift
114
Determines the frequency factor used in the

mechanism.
Determines the activation temperature used in

mechanism.

mechanism.

accepted in the literature for the water gas shift reaction. Its
reversible behavior is taken into account by considering the
equilibrium constant as part of the rate equation.
using Arrhenius' law. The equilibrium constant is also a function
of the temperature and is derived from the free Gibbs reaction
enthalpy.
K1 - K5

mechanism.
E1 - E5

mechanism.

accepted in the literature for the oxidation of propane.
K1 - K5

mechanism.
E1 - E5

mechanism.

accepted in the literature for water gas shift reactions. Its
enthalpy.
R9: C3H8-H20 Shift
R10-R13: Ce Storage
K1 - K5

mechanism.
E1 - E5

mechanism.

enthalpy.
K1 - K5

mechanism.
E1 - E5

mechanism.
Under lean conditions cerium is oxidized by O2 and under rich

conditions cerium is reduced by CO, C3H6 and C3H8. All rates
are of first order with respect to the participating gas and solid
phase components. All reaction constants are evaluated using
Arrhenius' law.
R10
R11
R12
R13
115
R14-R19: Rh Storage
Cerium
Storage
Capacity
Determines the maximum amount of oxygen that

can be stored on the cerium surface site.
Initial
Surface
Coverage
fraction of
CeO2
Determines the coverage fraction of CeO2 at the

solid surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
CeO2
Determines the maximum surface coverage

fraction of CeO2 at the solid surface. This property
can be specified as a constant value or as a
function of temperature.
Range: 0-1 (-)
K1 - K4
Determines the frequency factors used in the predefined ad-/desorption mechanisms .
E1 - E4
Determines activation temperatures used in the

pre- ad-/desorption mechanisms .
Under lean conditions rhodium is oxidized by O2 or NO and under

rich conditions rhodium is reduced by CO, H2, C3H6 and C3H8.
All rates are of first order with respect to the participating gas and
solid phase components. All reaction constants are evaluated
R14
R15
R16
R17
R18
R19
Rhodium
Storage
Capacity
116

can be stored on the rhodium surface site.
R20-R21: Ba Storage
Initial
Surface
Coverage
fraction of
RhO
Determines the coverage fraction of at the solid

surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
RhO

fraction of at the solid surface. This property can
be specified as constant value or as function of
temperature.
Range: 0-1 (-)
K1 - K6
Determine the frequency factors used in the predefined ad/desorption mechanisms.
E1 - E6

pre-defined sorption-equilibrium and ad/desorption
mechanisms.
In the presence of NO2 and O2, barium carbonate is oxidized

to barium nitrate and in the presence of CO, barium nitrate is
reduced to barium carbonate. All rates are of first order with
respect to the participating gas and solid phase components. All
reaction constants are evaluated using Arrhenius' law.
R20
R21
Barium
Storage
Capacity
Determines the maximum amount of nitric oxide

that can be stored on the barium surface site.
Initial
Surface
Coverage
fraction of
Ba(NO3)2
Determines the coverage fraction of Ba(NO3)2 at

the solid surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
Ba(NO3)2

fraction of Ba(NO3)2 at the solid surface. This
property can be specified as constant value or as
Range: 0-1 (-)
K1 - K2
E1 - E2

pre- ad/desorption mechanisms.
R22: HC Storage
117
Metal
Storage
Capacity
Determines the maximum amount of C3H6 that

can be stored on the metallic surface site.
Initial
Surface
Coverage
fraction of
C3H6
Determines the coverage fraction of C3H6 at the

solid surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
C3H6

fraction of C3H6 at the solid surface. This property
can be specified as constant value or as function of
temperature.
Range: 0-1 (-)
K1 - K2
Determine the frequency factors used in the predefined sorption-equilibrium and ad/desorption
mechanisms.
E1 - E2

mechanisms.
4.1.4.4.1.3. Selective Catalytic Reduction (HSO SCR), Steady Kinetics

This reaction model offers a set of seven conversion reactions that are typically used in SCR
converters. This pre-defined model is setup in a way that three different reaction sections can be
specified where in each section the reactions can be individually switched on.
The name HSO is related to a typical SCR system where three different sections for Hydrolysis,
SCR and Oxidation are used in one converter. If only one section is considered, the lengths of
the two others sections can be simply set to zero. The model uses steady-state approaches for
all SCR reactions as given by the Eley-Rideal mechanism. For the hydrolysis and all oxidation
reactions also steady-state power-law reactions are applied. The rate equation and a set of
More detailed information about this model is given in Section HSO-SCR Catalyst Reactions,
page [81]
Steady-State Approach
.
The rate is assumed to be of first order with respect to both water vapor and isocyanic acid. The
reaction constant is evaluated using Arrhenius' law.
Length of Section 1
Length of Section 2
This is a dimensionless length that is used to specify up to three

different reaction sections. The length of the third section is
calculated by 1-Length_1-Length_2. If only one section is needed,
set the length of section 1 to '1' and section 2 to '0'.
Range: 0-1 (-)
R1: HNCO Hydrolysis
118
The Eley-Rideal kinetic approach is commonly accepted in

the literature for the selective reduction of nitric monoxide with
ammonia.
The denominator takes into account the inhibition effects of
ammonia and each reaction constant is evaluated using Arrhenius'
law.
R2: NO Reduction
R3: NOx Reduction
R4: NO2 Reduction
R5: NH3 Oxidation 1
Determines the frequency factor used in the predefined power law mechanism.
Determines the activation temperature used in the

pre-defined power law conversion mechanism.
The Eley-Rideal kinetic approach is commonly accepted in the

literature for the selective reduction of nitric monoxide and dioxide
with ammonia.
law.
K1 - K2
Determine the frequency factors used in the predefined Eley-Rideal conversion mechanism.
E1 - E2

pre-defined Eley-Rideal conversion mechanism.

with ammonia.
law.
K1 - K2
E1 - E2


with ammonia.
law.
K1 - K2
E1 - E2

The rate is assumed to be of first order with respect to ammonia

and of zero order with respect to oxygen. The reaction constant is
evaluated using Arrhenius' law.
119
R6: NH3 Oxidation 2
R7: NO Oxidation




are available.
Each reaction constant is evaluated using Arrhenius' law. The
Approach 1
Approach 2

mechanism.

mechanism.

mechanism.
4.1.4.4.1.4. Selective Catalytic Reduction (HSO SCR), Transient Kinetics

This reaction model offers a set of nine conversion reactions that are typically used in SCR
The name HSO is related to a typical SCR system where three different section for Hydrolysis,
SCR, and Oxidation are used in one converter. If only one section is considered, the lengths
of the two other sections simply can be set to zero. The model uses steady-state approaches
for the hydrolysis, one of the ammonia and one of the nitric monoxide oxidation reactions. For
the SCR reactions explicit ad-/desorption steps of ammonia at the solid surface are taken into
120
account. The rate equation and a set of default values of all kinetic parameters are given. The
user can adjust all kinetic parameters. More detailed information about this model is given in
page [83]
Section HSO-SCR Catalyst Reactions, Transient Approach
.
Length of Section 1
Length of Section 2

calculated by 1-Length_1-Length_2. If only one section is needed
set the length of section 1 to '1' and of section 2 to '0'.
Range: 0-1 (-)
R1: HNCO Hydrolysis
R2-R3: NH3 Adsoprtion,

Desorption
The rate is assumed to be of first order with respect to both vapor

and isocyanic acid. The reaction constant is evaluated using
Arrhenius' law.
Determines the frequency factors used in the predefined power law mechanism.
Determines the activation temperatures used in the

The adsorption rate is of first order with respect to ammonia in

the gas phase and also proportional to the free site fraction at
the surface. The desorption rate is proportional to the amount of
ammonia stored at the surface.
For the desorption a surface coverage dependency is additionally
taken into account. Each reaction constant is evaluated using
Arrhenius' law.
R2
R3
NH3
Storage
Capacity
Determines the maximum amount of ammonia that

can be stored at the solid surface site.
Initial
Surface
Coverage
Fraction of
NH3
Determines the coverage fraction of NH3 at the

solid surface.
Range: 0-1 (-)
Coverage
Determines a surface coverage dependency in the
Dependency pre-defined ad/desorption mechanisms.
(epsilon)
Max
Surface

fraction of NH3 at the solid surface. This property
121
Coverage
Fraction of
NH3

temperature.
Range: 0-1 (-)
NH3
Determines the order of NH3 surface coverage
Surface
fraction in the adsorption rate formulation.
Coverage
Range: 0-2 (-)
Fraction
Dependency
m
R4: NO Reduction
R5: NOx Reduction
R6: NO2 Reduction
122
K1 - K2
Determines the frequency factors used in the predefined ad/desorption mechanisms.
E1 - E2

The reaction rate is of first order with respect to nitric monoxide in

the gas phase and it depends on the stored amount of ammonia at
the surface. The reaction is additionally limited by a critical surface
fraction of ammonia.
Critical
Surface
Coverage)
Determines a tuning factor that slows down the

reaction rate above a critical surface coverage.
Determines the frequency factor used in the predefined transient conversion mechanism.

pre-defined transient conversion mechanism.
The reaction rate is of first order with respect to nitric dioxide in

Critical
Surface
Coverage)


The rate is assumed to be of first order with respect to stored

ammonia and of zero order with respect to oxygen. The reaction
constant is evaluated using Arrhenius' law.
R7: NH3 Oxidation 1
R8: NH3 Oxidation 2
R9: NO Oxidation
Critical
Surface
Coverage)



Determines the frequency factor used in the predefined transient oxidation mechanism.

pre-defined transient oxidation.

Determines the frequency factor used in the predefined power-law oxidation mechanism.

pre-power-law transient oxidation.

are available.
Approach 1
Approach 2
Temperature Determines the temperature dependency used in

Dependency the pre-defined transient and reversible power-law
(A)
conversion mechanism.
K

pre-defined transient and reversible power-law
123
R10: NO2 Formation
E1

the pre-defined transient and reversible power-law
Determines the frequency factor used in the predefined power-law conversion mechanism.

pre-defined power-law conversion mechanism.
4.1.4.4.1.5. NOx Trap Catalyst Reactions

This reaction model offers a set of two conversion reactions for NO and a surface storage
mechanism at one surface site. The rate equation and a set of default values of all kinetic
page [78]
.
The different reactions can be enabled/disabled individually be clicking the corresponding check
R1: CO-NO Redox
Reaction
R2: NO Oxidation



reaction order of carbon monoxide in the predefined reaction approach.
K1 - K2
Determine the frequency factors used in the predefined conversion mechanism..
E1 - E2


are available.
124

mechanism.
R3-R4: Ba Storage

mechanism.

mechanism.

R3
R4
Barium
Storage
Capacity

Initial
Surface
Coverage
fraction of
Ba(NO3)2

the solid surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
Ba(NO3)2

Range: 0-1 (-)
K1 - K2
E1 - E2

pre- ad-/desorption mechanisms.
4.1.4.4.1.6. Lean NOx Trap (LNT)

This reaction model offers a set of ten conversion reactions, surface storage on cerium and
barium. The rate equations and a set of default values of all kinetic parameters are given. The
user can adjust all kinetic parameters.
R1: H2 Oxidation
K1 - K4

mechanism.
125
E1 - E4

mechanism.
Reaction
Order m
Determines the reaction order of nitric oxide in the

mechanism.
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
R2: CO Oxidation
Reaction
Determines the reaction order of propene, nitric
Orders m, n, oxide and oxygen in the pre-defined Langmuirp
Hinshelwood conversion mechanism.
R3: C3H6 Oxidation
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Reaction
Determines the reaction order of oxygen and nitric
Orders m, n oxide in the pre-defined Langmuir-Hinshelwood
R4: NO Oxidation
126
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Kinetic
Determines a kinetic coefficient used in the
Coefficient f pre-defined Langmuir-Hinshelwood conversion
mechanism.
Reaction
R5: NO Reduction H2
K1

mechanism.
E1

mechanism.
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
R6: NO Reduction CO
Reaction
Determines the reaction order of propene and nitric
R7: NO Reduction
C3H6
K1

mechanism.
E1

mechanism.
K1 - K4

mechanism.
mechanism.
R8: NO2 Reduction CO
127
E1 - E4

mechanism.
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Reaction
Order m

mechanism.
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Ce Storage
Capacity

Initial
Surface
Coverage
Fraction of
CeO2

solid surface. This property can be specified as
a constant value or as a function of the catalyst
length.
Range: 0-1 (-)
K1 - K2
Determine the frequency factors used in the predefined ad/desorption mechanism.

E1 - E2

pre-defined ad/desorption mechanism.
R9: NO2 Reduction

C3H6
R10: Water Gas Shift

Reaction
R11: Surface Storage

on Cerium
Reaction
Determines the reaction order of oxygen stored on
Orders m, n, the surface and oxygen ratio at the surface in the
p, q
128
R12-R16: Surface
Storage on Barium
Carbonate
R12
R13
R14
R15
R16
BaCO3
Storage
Capacity
Determines the maximum amount of nitric oxides

that can be stored on the barium carbonate clusters
(rate approach 1) and barium carbonate surface
site (rate approach 2).
Initial
Surface
Coverage
Fraction of
Ba(NO3)2

the solid surface. This property can be specified
as a constant value or as a function of the catalyst
length.
Range: 0-1 (-)
Rate
approach 1
This activates the sophisticated ash core model

where the NO and NO2 molecules are stored as
Ba(NO3)2 in barium cluster particles. Additional
differential equations are solved to determine
mole fractions of all gas phase species on the
dimensionless ash core front position in the
barium cluster particles. The ash core front moves
from the outer radius ( =1) toward the center ( =0)
page [88]
of the cluster particle (see sketch in Fig. 36
Rate
approach 2
This activates the surface storage model where

the NO and NO2 molecules are stored as Ba(NO3)2
on the catalytic surface represented by the surface
coverage fraction ZBa(NO3)2.
K1 - K5

pre-defined ad/desorption mechanism for Rate
approach 1 and Rate approach 2.
129
E1 - E5

Reaction
Determines the reaction order of Ba(NO3)2 in the
Orders m, n, pre-defined ad/desorption mechanism of Rate
p, q, r
approach 2.
R12-R16: Ash Core
Model
The ash core model is activated by Rate approach 1.

R12
R13
R14
R15
R16
Particle
Radius
Determines the radius RBa,p of the barium cluster

particle.
Typical Value: 5.0e-8 (m)
Min
Specific
Surface
Determines the minimum specific particle surface

area ap,min.
2 3
Typical Value: 48.4 (m /m )
Max
Specific
Surface

area ap,max.
2 3
Typical Value: 452637 (m /m )
Pore
Diffusion
Coefficient
Determines the diffusion coefficient DBa,p of

the barium cluster particle. This property can
temperature.
2
Typical Value: 2.672e-14 (m /s)
Scaling
The LNT model assumes that NOx desorption
Factor
(regeneration) takes place faster than NOx
During
adsorption (storage). This factor increases the pore
Regeneration diffusion coefficient during regeneration.
Typical Value: 10 (-)
130
4.1.4.4.1.7. User Defined Reactions (Without Archive)
This reaction model offers the possibility to define an arbitrary number of conversion reactions
and surface storage mechanisms at different surface sites. The rate equation and a set of default
values of all kinetic parameters are given. The user can adjust all kinetic parameters. More
page [78]
detailed information about this model is given in Section TWC Catalyst Reactions
.
4.1.4.4.1.7.1. Surface Species
Select Surface species in the parameter tree and select the Activate surface species toggle
switch to access the following input fields:
Typical Values
and Ranges
Number of surface
sites
Defines the total number of site types on the

catalytic surface.
Example: Describe the active surface of a 3-way
catalytic converter by using 2 sites, i.e. 'Platinum'
and 'Rhodium'.
0-4 (-)
Ratio catalytic/
geometric surface
area
Determines the ratio between the catalytic

('reactive') and the geometric surface area of the
catalyst.
1-30 (-)
After entering a value >0 for Number of surface sites, the project tree expands and the
corresponding input window for each site type appears.
Typical Values
and Ranges
Name
Defines the name of the surface site. This string is

arbitrary, e.g. Platinum.
NoName
No. of surface
species on site
Determines the number of surface species on this

site.
1-3 (-)
Site density
Determines the value of

for this site.
in equation (Eq.34
page [15]
0-0.03 (mol/m )
Select Edit surface species to open a table:

Typical Values
and Ranges
Names
Specifies the name of the species stored on the

Surface
surface as strings. As for the gas phase species,
Species1
FIRE must find the names of all species in the internal
thermochemistry database or in the CHEMKIN
database thermdat. The number of surface sites
occupied by the species is specified as an extra
option after the species name encased by two
slashes "/". The default value of 1 requires no extra
specification.
E.g.: H2 /2/ means that H2 is occupied by two
surface sites
Initial coverage
fractions
Defines the surface coverage fractions at start-up. As

for the mass fractions these values must add up to 1.
0-1 (-)
131
Note:
As for the gas phase species, FIRE must find the names of all surface species in the
internal thermochemistry database or in the CHEMKIN database thermdat.
4.1.4.4.1.7.2. Stoichiometry Specification
Select Stoichiometry specification in the parameter tree and then enter the following:
Typical Values
and Ranges
Number of
reactions
Defines the number of chemical reactions in the case. 0-50

Select Stoichiometry to open a table as shown in the
following figure.
Figure 43. Stoichiometry Specification Window
A set of chemical reactions can be entered. The input conventions for each reaction are:
Use one line for each reaction
Only use species defined either as gas phase species or as surface species
Indicate surface species by adding "_S1", "_S2", "_S3", etc to the species' name. The index
depends on the actual surface site index, e.g. "_S2" for all surface species on the second
surface site.
Separate reactants from products by "="
Separate species by "+"
Separate species from stoichiometric coefficient by "*"
Use "/" to specify extra options like arbitrary reaction order "RO" or the surface coverage
parameters "COV".
Blanks between the separators ("=", "*", "+", and "/") and the species names or values are
ignored.
Use UPPERCASE characters for species names
For reversible reactions it is recommended to specify the forward and backward reactions
including all extra options separately, if the Equilibrium option of the current reaction is
disabled.
E.g.: NO + 0.5*O2 = NO2
NO2 = NO + 0.5*O2
132
The mass balance and the conservation of surface sites are checked by FIRE at runtime.
An example for oxygen storage is O2+2*PT_S1=2*O_S1
Particulate filter model:
"C_P" is the identifier for the solid carbon in the soot layer.
An example for the oxidation of solid carbon to carbon dioxide is:
C_P+O2=CO2
Arbitrary reaction order:
page [26]
For elementary reactions the reaction orders (Eq.62
) are determined by the stoichiometric
coefficients. However, often in real-world applications measurements find that the reaction rate
is proportional to the concentration of a species raised to some arbitrary power. FIRE allows
declaring the reaction order for any species participating in the chemical reaction by specification
of the keyword 'RO'.
Therefore, the user has to attach the extra options starting with "/", setting the keyword "RO", the
species name and the new value of the reaction order, as described by:
<stoichiometry> / RO <species1> <value 1> / RO <species2> <value2>
The following example shows the change of the reaction orders for the NO-oxidation. Forward
and backward reactions are specified separately.
NO + 0.5*O2 = NO2 / RO NO 1.04 / RO O2 0.46
NO2 = NO + 0.5*O2 / RO NO2 1.03
Note, if the Activation of the current reaction is set to User, the reaction order is not
changed automatically, since in this case the reaction rate has to be specified by the user in
use_catrat.f or use_dpfrat.f.
Surface coverage parameters:
FIRE allows modifying the Arrhenius expression for the reaction rate constant
by the coverage
of some surface species (identified by strings "_S1", "_S2", etc attached to the species name).
page [27]
There the three surface coverage parameters of reaction i in Eq.66
,
,
, and
can be
specified as extra option via the keyword 'COV', as described by:
<stoichiometry> / COV <species1> <eta 1> <mu 1> <epsilon 1> / COV ...
The following example shows the set-up of the surface coverage parameters for the ammonia
desorption:
ME-NH3_S1 = NH3 + ME_S1 / COV ME-NH3 0.0 1.0 -0.256
Here
= 0.0,
= 1.0 and
= -0.256.
Note, if the Activation of the current reaction is set to User, the surface coverage parameters
are not taken into account automatically, since in this case the reaction rate has to be specified
by the user in use_catrat.f or use_dpfrat.f.
4.1.4.4.1.7.3. Kinetic Parameters Specification
Select Kinetic parameters specification in the parameter tree to access the following input
fields.
Typical Values
and Ranges
Number of kinetic
models
Defines the number of reaction kinetic parameter

sets. Select Name of kinetic model to open a table:
The actual name given to a kinetic model is used for
the .fla file output only. A certain model is assigned
to a catalyst via its index.
1-3 (-)
In general three flags (activation type, chemical equilibrium, sticking coefficient type) and three
parameters (frequency factor, temperature exponent, activation energy) should be supplied for
each reaction.
Typical Values
and Ranges
Activation
On:
On (default)
133
Activates the standard rate equation (equation Eq.61
).
Off:
Completely deactivates the reaction.
User:
The user can specify the rate of the reaction in
use_catrat.f.
If the catalyst is assigned to be a particulate
filter, the user specifies the rate of the reaction in
use_dpfrat.f.
page [26]
Equilibrium
Activates/deactivates the chemical equilibrium for

Off (default)
this reaction. If active, the equilibrium constant Kc is
calculated to determine the backward rate constant kr
page [27]
page [26]
(Eq.66
) as used in equation Eq.61
.
Note, if the Activation of the current reaction is
set to User, the equilibrium calculation is skipped,
since then the reaction rate has to be specified in
Sticking
Coefficient
Activates/deactivates the sticking coefficient type rate

equation (surface reactions only).
Note, if the Activation of the current reaction is set
to User, the equilibrium calculation is skipped since
in this case the reaction rate has to be specified in
Off (default)
Frequency factor
Frequency factor kf of the Arrhenius rate law; the

actual units depend on the type of reaction.
0-10
s, k)
Use cgs units
When enabled, all frequency factors are interpreted in Disabled

the cgs unit system (mol, cm, s).
(default)
Temperature
Exponent
Temperature exponent b of the Arrhenius rate law.
0-1 (-)
Activation Energy
Activation energy E of the Arrhenius rate law.
0-50000 (kJ/
kmol)
15
(kmol, m,
indicates that the user can input values in a table relating to the number of kinetic models.
The following options are available:
1. Constant
This is the default setting and specifies that the parameter value entered in the field will
remain constant for all kinetic models.
2. Model
Select it to open an input table where parameter values can be entered for each kinetic
model separately.
Select the User parameter toggle switch to activate the following:
Default
134
Default
Default
UP_1
UP_6
UP_11
UP_2
UP_7
UP_12
UP_3
UP_8
UP_13
UP_4
UP_9
UP_14
UP_5
UP_10
UP_15
The user can input up to 15 user parameters for each reaction. These values are not used by
FIRE directly, but they can be accessed by the user in use_catrat.f when supplying his own
kinetic models.
4.1.4.4.1.8. Map Based Conversion
This model comprises different input of conversion maps, where the user can specify the
conversion of selected species depending on several conditions like massflow, substrate
temperature and further more.
Species conversion maps can be added or removed by clicking the right mouse button on the
tree node Map Based Conversion.
Conversion Definition
The following input data has to be specified:
Typical Values
and Ranges
Species
Enter the name of a General Species whose

conversion is specified for. If the species is
not contained in the Gas Composition then the
Conversion map is ignored.
Conversion
Select the conversion specification

Constant:
Enter a constant conversion value.
Table:
Specify the conversion as a function of one of the
conversion dependencies.
Map:
Specify the conversion as a function of two of the
If Constant is selected, enter a value for constant
species conversion.
Table for Conversion of <Species>

Typical Values
and Ranges
Conversion
Dependency
The following Conversion Dependencies are

available:
Inlet Gas Temperature
Mean Solid Temperature
Inlet Massflow
Inlet Excess Oxygen Ratio
Inlet GHSV
Conversion Table
Specify the conversion as a function of the selected

Conversion Dependency.
Map for Conversion of <Species>

135
Typical Values
and Ranges
Conversion
Dependency 1
and Conversion
Dependency 2

available:
Inlet Massflow
Inlet GHSV
Conversion Map

Conversion Dependency 1 and Conversion
Dependency 2.
4.1.4.4.1.9. User Defined Reactions

This is an interface to load custom kinetic models developed using the AVL User Coding
Interface (AUCI).
Loading and maintaining an AUCI Catalytic Reaction Mechanism
In general an arbitrary number of AUCI Catalytic Reaction Mechanism models can be loaded. In
order to add or delete an AUCI model click Insert and Remove repsectively next to the table.
An AUCI model ("Archive") is stored in an ucp and uca file respectively, and the existing predefined kinetic models are available as ucp files in the installation.
An already loaded Archive can be enabled or disabled in the simulation by selecting Yes and
No respectively in the first column of the table.
The buttons below the table provide the following functions:
Button
Description
Select Archive
Opens a filebrowser to select an ucp or uca file.
Reload Archive
Reload the Archive from the selected row. In order to reset the
Model Parameters with the default values from the AUCI model
click "No" in the pop-up box "Keep current parameter values?".
Edit Archive
Launches AUCI Catalytic Reaction Mechanism graphical user

interface (GUI). If a row has been selected in the table the
AUCI model will be opened in that GUI.
Model Parameters
Interface to access the public model parameters from the

selected Archive.
In the pop-up window these parameters can be modified and
global/local parameters can be assigned to them for access in
the Parameter or Case Explorer.
Designing an AUCI Catalytic Reaction Mechanism

AUCI is a graphical user interface that supports designing custom kinetic models for catalysts
and filters as well as custom transfer models for heat and mass transfer as well as pore diffusion.
Please, refer to the related AUCI documentation for more details on using AUCI.
4.1.4.4.2. Transport Model
At "My_Transport" different pore diffusion models can be selected.
The transport model for the active washcoat layer model determines the calculation of the
diffusion coefficient Dk,eff for every species of the pore diffusion model (see section Transport
Models
136
page [21]
).
Note:
For specification of the transport model, Activate Washcoat Layer (WCL) Model must
be active.
The transport model has to be specified for each washcoat layer separately. The following
models are available:
4.1.4.4.2.1. Constant Pore Diffusion
For this model constant diffusion coefficients are applied.
If Constant Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
Layer Porosity
Determines the porosity wcl of the washcoat

layer (= gas void fraction).
0-1 (-)
Diffusion
Coefficients
Determines the effective diffusion coefficient

Dk,eff of every species in the washcoat layer.
10
-14
-5
-10 (m /s)
4.1.4.4.2.2. Effective Pore Diffusion

The effective diffusion coefficient is calculated with the free gas flow diffusion coefficient adapted
with the washcoat layer porosity and tortuosity. A scaling factor allows linear variation of the
calculated value for every species.
If Effective Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
Layer Porosity

0-1 (-)
Tortuosity
Determines the tortuosity

layer.
1-5 (-)
Scaling Factors
Determines the scaling factors multiplied to the

calculated effective diffusion coefficient Dk,eff of
every species in the washcoat layer.
wcl
of the washcoat
0-100 (-)
4.1.4.4.2.3. Random Pore Diffusion

This model assumes that the washcoat features two distinct characteristic pore size diameters,
called macro- and micro-pores. The two macro and micro pore diffusion coefficients are
combined applying probabilistic and geometrical considerations.
If Random Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
Macropore Porosity
Determines the porosity (= gas void fraction)

of the macro pores.
Micropore Porosity

of the micro pores.
0-1 (-)
Macropore Diameter
Determines the mean diameter of the macro

pores.
10 -10 (m)
Micropore Diameter
Determines the mean diameter of the micro

pores.
10 -10 (m)
0-1 (-)
-8
-4
-9
-5
137
Scaling Factors

0-100 (-)
4.1.4.4.2.4. Parallel Pore Diffusion

The model combines the transport effects of the pure gas phase and Knudsen diffusion
assuming both transport effects are taking place in parallel.
If Parallel Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
Layer Porosity

0-1 (-)
Tortuosity

layer.
1-5 (-)
Pore Diameter
Determines the mean pore diameter of washcoat

layer.
10 -10 (m)
Scaling Factors

0-100 (-)
wcl
of the washcoat
-9
-3
4.1.4.4.2.5. User Pore Diffusion

The effective diffusion coefficient is calculated in the user function use_catwcltra.f. An
example of the user function can be found in the installation.
If User Pore Diffusion is selected, the following input data can be specified:
Typical Values
and Ranges
Layer Porosity

Parameter Label
Parameter strings which can be used in the

user-function for identification of the Transport
Parameter.
Transport Parameter
Double precision value which can be used in the

user function.
0-1 (-)
4.1.4.5. Catalyst Reaction Solver Specification

Select Catalyst Reaction Solver Specification in the parameter tree to access the following
input fields.
4.1.4.5.1. Reaction Solver Parameters
Typical Values
138
Catalytic reaction Specifies the maximum number of sub-iterations

solver: max. no. of that the solver carries out for the catalytic reactions.
iterations
Normally no changes are required.
20000 (-)
Catalytic reaction
solver: relative
tolerance
1e-05 (-)
Specifies the relative tolerance for the solution of the

reaction rate equation system. Normally no changes
are required.
Catalytic reaction
solver: absolute
tolerance
Specifies the absolute tolerance for the solution of the 1e-08 (-)
are required.
4.1.4.5.2. General Settings

Typical Values
and Ranges
Implicit solution of Normally the reaction rate equation system is solved
chem. kinetics
at the beginning of a time step. Depending on the
problem (i.e. chemical equilibrium problems) it can
be necessary to solve it within the time step also, i.e.
th
specify 5 to solve it every 5 iteration for large time
steps. A value of 0 turns off implicit solver calls.
0-20 (-)
Reaction solver
block size
In order to speed up the solution of the chemical

1-50 (-)
kinetics, the corresponding equation system is not
solved for each cell separately but more cells are
considered for each solver call. The number of cells is
given here.
Solve catalytic
reactions
Activates/deactivates the solution of the kinetic rate

equation system and the corresponding source terms
for heat and mass.
If deactivated, only the heat exchange between the
gas and the monolith is calculated without chemical
reactions.
Active (default)
Consider enthalpy Activates/deactivates the consideration of the

sources from
enthalpy sources from the catalytic reactions in the
catalytic reactions enthalpy equation for the solid material ('isothermal').
If deactivated, only the species sources from the
catalytic reactions are considered.
Active (default)
Activate user
Activates/deactivates the user function
model for
use_catmod.f. This user function is called by FIRE
catalytic reactions instead of the FIRE catalyst reaction model. Here
(use_catmod.f)
the user defines the source terms for the species
transport equations and the enthalpy equation. It
is typically used by advanced users who have their
own models available and need full flexibility for their
implementation. Please contact FIRE support for
more information on use_catmod.f.
Inactive (default)
4.1.4.5.3. Reaction Solver Flags

Select Reaction solver flags in the parameter tree to access the following input fields.
Typical Values
and Ranges
On / Off
Activates/deactivates input flags. The 23 input fields

are for AVL internal use only.
Off (default)
4.1.4.6. 2D Output Specification

Select 2D Output Specification in the parameter tree to access the following input fields.
139
4.1.4.6.1. Substrate Data
Typical Values
and Ranges
Mean catalyst
temperature
Activates/deactivates the output of the mean catalyst

temperature to the .fla file and to the .fl2 file.
Active (default)
Maximum
catalyst
temperature
Activates/deactivates the output of the maximum

catalyst temperature to the .fla file and to the .fl2
file.
Active (default)
Minimum catalyst Activates/deactivates the output of the minimum

temperature
catalyst temperature to the .fla file and to the .fl2
file.
Active (default)
Solid heat
capacities
Inactive (default)
Activates/deactivates the output of the minimum,

maximum and mean value of the solid specific heat
capacity (J/(kgK)) of the catalyst to the .fla file and
to the .fl2 file. Data is only written for temperature
dependent values. Click on
Solid thermal
conductivities

Inactive (default)
maximum and mean value of the solid thermal
conductivity (W/(mK)) of the catalyst to the .fla file
and to the .fl2 file. Data is only written for temperature
Gradient of solid
temperature
Activates/deactivates the output of the maximum and

mean value of the solid temperature gradient (K/m).
Inactive (default)
4.1.4.6.2. Pressure Drop

Typical Values
and Ranges
Catalyst pressure Activates/deactivates the output of the total pressure
Active (default)
drop
drop (Pa) of the catalyst to the .fla file and to the .fl2
file.
4.1.4.6.3. Flow Uniformities
Typical Values
and Ranges
Uniformity index
Activates/deactivates the output of the uniformity index Inactive (default)

(-) of the catalyst to the .fla file and to the .fl2 file.
The uniformity index is calculated in the first porous
cell layer according to the equation
where is the cell velocity vector, and
is the crosssection area of face adjacent to cell i.
Note: In the first porous cell layer, the gas velocity
already points in the converter direction .
Centricity index
140
Activates/deactivates the output of the centricity index Inactive (default)

(-) of the catalyst to the .fla file and to the .fl2 file.
The centricity index is determined at the inlet face
selection of the particulate filter according to equation
, where the eccentricity
denotes the
distance between the center of the mean mass flow

rate and the center of gravity, as described by
is the equivalence radius, determined by the

equation
is the mass flow rate through face j

is the face area
is the position vector of the face center.
Max./Min. inlet
velocities
Activates/deactivates the output of minimum and the

Inactive
maximum inlet velocity (m/s), and the position of the
maximum inlet velocity (m) of the catalyst to the .fla
file and to the .fl2 file. The max. and min. inlet velocity
are determined in the last non-porous fluid cell layer in
front of the particulate filter.
High and low

speed inlet area
Activates/deactivates the output of the high and low

Inactive (default)
speed inlet areas (-) of the catalyst to the .fla file and
to the .fl2 file.
The high speed inlet area is defined as the inlet area
fraction, where the flow velocity is greater than the
bound of
. The low speed inlet area is
the inlet area fraction, where the flow velocity is smaller
than
.
Both the high and the low speed inlet areas are
evaluated in the first porous cell layer of the catalyst.
Tangential inlet
velocity
Activates/deactivates the output of the mean, the

Inactive(default)
minimum, and the maximum tangential velocity (m/s) of
the catalyst inlet to the .fla file and to the .fl2 file.
The tangential inlet velocity is the amount of the
velocity components which point into the direction
perpendicular to the catalyst direction. It is evaluated
in the last non-porous fluid cell layer in front of the
catalyst.
Tangential inlet
pressure gradient minimum, and the maximum tangential pressure
gradient [Pa/m] of the catalyst inlet to the .fla file and
to the .fl2 file.
The tangential inlet pressure gradient is the amount of
the gradient components which point into the direction
Inactive (default)
141
perpendicular to the catalyst direction. It is evaluated
in the last non-porous fluid cell layer in front of the
catalyst.
Gas hourly space Activates/deactivates the output of the gas hourly
velocity (GHSV)
space velocity at operation conditions (GHSV) (1/h)
and the gas hourly space velocity at norm conditions
(GHSVn) (1/h) of the catalyst to the .fla file and to
the .fl2 file.
The gas hourly space velocity is the volume flux of
the gas divided by the entire volume of the catalyst or
particulate filter. The GHSV at operation conditions is
calculated by:
Inactive (default)
The GHSVn at norm conditions is calculated by:
where the gas density

1.013 bar.
is evaluated at 273.15 K and
4.1.4.6.4. Conversions
Typical Values
and Ranges
Species
conversions
Activates/deactivates the output of the species'

conversions to the .fla file and to the .fl2 file.
The conversion C for species k is calculated as:
Surface coverage Activates/deactivates the output of the mean surface

fraction
coverage fractions (-) of the surface species of the
catalyst to the .fla file and to the .fl2 file.
Inactive (default)
Excess oxygen
ratio at inlet
Inactive (default)
The excess oxygen ratio is the amount of molecular

oxygen in the gas divided by the amount of required
oxygen for full combustion of carbon and hydrogen
minus the provided oxygen in nitric-oxides and other
oxygen compounds. z is the number of oxygen in the
molecule AOz where A is an arbitrary element. In the
142
Active (default)
molecule CxHy is x the number of carbon and y the
number of hydrogen atoms respectively.
Redox ratio at
inlet
Inactive (default)
The redox ratio RR is the amount of oxygen required

for full oxidation of carbon and hydrogen divided by
the amount oxygen available in the gas-phase. A is an
arbitrary element, z the number of oxygen atoms in the
molecule AOz. x and y are the number of carbon and
hydrogen atoms in an arbitrary composition of a hydrocarbon CxHy.
4.1.4.6.5. Washcoat Layer
Results of the washcoat layer (WCL) model can be plotted as mean values over the whole layer,
and they can be plotted individually for certain washcoat layer depths of selected mesh cells
of the catalyst monolith. Therefore, one has to specify the cells at Select monolith cells for
detailed 2D result output. The following results are available for both enabled and disabled
washcoat layer model. The following input fields are available:
Typical Values
and Ranges
WCL Mole
Fraction
Activates/deactivates the mean value output and the

selected cell output of the species' mole fractions to
the .fla file and to the .fl2 file.
Inactive (default)
WCL Mass
Fraction

selected cell output of the species' mass fractions to
Inactive (default)
WCL Species
Concentration

selected cell output of the species' concentrations
fractions to the .fla file and to the .fl2 file.
Inactive (default)
WCL Effective
Diffusion
Coefficient

selected cell output of the species' effective diffusion
coefficients to the .fla file and to the .fl2 file. Only
available for enabled washcoat layer model.
Inactive (default)
WCL Species
Rate

Inactive (default)
selected cell output of the species' rates to the .fla file
and to the .fl2 file.
WCL Reaction
Rate

Inactive (default)
selected cell output of the reaction rates to the .fla file
WCL Stored
Species Fraction

selected cell output of the stored species' fractions to
Inactive (default)
WCL Stored
Species Loading

selected cell output of the stored species' loadings to
Inactive (default)
143
4.1.5. Particulate Filter Specification
To add a Particulate Filter (DPF) to the project, click on Aftertreatment TNG in the parameter
tree with the right mouse button and select DPF: Insert from the submenu. To delete a DPF
from the project, click on the name of the DPF (i.e. DPF[1]) with the right mouse button and
select Remove from the submenu.
The specification of the particulate filter follows the input concept of the catalytic converter
page [100]
presented in Section Catalyst Specification
.
Figure 44. DPF Specification Parameter Tree
Copy from DPF allows the complete set of input data to be copied from DPF[X] to the present
DPF.
Figure 45. Copy from DPF function
4.1.5.1. General Particulate Filter Specification

Select DPF specification in the parameter tree to open the following window:
Figure 46. DPF Specification Window
4.1.5.1.1. Particulate Filter Specification

Typical Values
and Ranges
144
Cell selection
Supply a cell selection that defines the geometry NoSelection

of the particulate filter.
(default)
Supply a face selection that defines the inlet

plane of the particulate filter.
NoSelection
(default)
Supply a face selection that defines the outlet

plane of the particulate filter.
NoSelection
(default)
Monolith initialization
temperature

particulate filter.
293.15-1500 (K)
4.1.5.1.2. Square Cell + Asymmetrical Cell PF
Click on Square + Asymmetrical Cell PF to obtain the parameter specification of the square cell
PF.
Typical Values
and Ranges
2
Cell density (CPSI) Determines the type of monolith: Number of channels

2
per in .
100-900 (1/in )
Wall thickness
0.006-0.015 (in)
Determines the thickness of the monolith's walls =

Wall.
Enable
Enables the calculation for asymmetrical channel
Asymmetrical
diameters.
Channel Diameters
Off (default)
Ratio of Channel
Diameters
1-1.4 (-)
Determines the ratio of the channel diameters (d1/d2,

page [144]
see Fig. 46
).
4.1.5.1.3. Simplified Square Cell PF

Click on Simplified Square Cell PF to obtain the parameter specification of the square cell
PF with equal inlet and outlet channel diameter. The simplified square cell PF corresponds to a
Square + Asymmetrical Cell PF with diameter ratio of 1.
Typical Values
and Ranges
Open frontal area
(OFA)

fraction) of monolith ( g).
0.5-0.75 (-)
Hydraulic
diameter
Determines the hydraulic diameter of the monolith (d). 0.001-0.005 (m)
4.1.5.1.4. Hexahex
Click on Hexahex to obtain the following parameter specification.
Typical Values
and Ranges
2
Cell density (CPSI) Determines the total number of inlet and outlet
2
channels per in .
200-500 (1/in )
Wall thickness

Wall.
0.004-0.015 (in)
Inlet Channel Side

Ratio (a/b)
Determines the ratio between the side lengths a and

b of the hexagonal inlet channel.
0.666 (-)
(default)
Perimeter
Efficiency (a)
Since the side length a is located adjacent to another

inlet channel wall of side length a, it is expected
that there is reduced filtration along this wall. The
Perimeter Efficiency determines the fraction of the
side length used for filtration and is in the range
between 0. and 1.
1. soot deposition along the entire wall
0. no soot deposition along this wall
0.0-1.0 (-)
145
4.1.5.1.5. Hex3
Click on Hex3 to obtain the following parameter specification.
Typical Values
and Ranges
2
2
channels per in .
200-500 (1/in )
Wall thickness

Wall.
0.004-0.015 (in)
Inlet Channel Side

Ratio (a/b)

0.81 (-) (default)
Perimeter
Efficiency (a)

between 0. and 1.
0.0-1.0 (-)
4.1.5.1.6. General Cell PF

Click on General Cell PF to obtain the parameter specification of any arbitrary inlet channel
geometry which can be reproduced by multiple reflection of the general symmetry element
(GSE). Note, the GSE is the geometrical base of the PF inlet channel geometries in BOOST/
FIRE since it determines the formation and structure of the soot and ash layer. The Unity Cell
represents the smallest repetitive element for reflection to represent the PF geometry consisting
of inlet and outlet channels.
Typical Values
and Ranges
100-900 (1/in )
Nr of Inlet
Determines the number of inlet channels per unity
Channels per Unity cell.
Cell
1-3 (-)
Nr of Outlet
Determines the number of outlet channels per unity
Cell
1 (-)
Nr of GSEs per
Inlet Channel
Determines the number of general symmetry

elements per single inlet channel.
1-12 (-)
Wall thickness

wall.
0.004-0.015 (-)
Center Corner
Determines the sum of the angles
Angle (alpha+beta) general symmetry element.
146
2
channels per in .
and
of the
45-90 (deg)
Right Corner
Angle (gamma)
Determines the angle
of the GSE.
45-90 (deg)
Left Corner Angle

(phi)
of the GSE.
45-90 (deg)
Side length (l1)
Determines the length of the first side along the

channel wall of the GSE.
0.1-1 (mm)
Side length (l2)
Determines the length of the second side along the

0.1-1 (mm)
Filtration
Efficiency at l1
The Filtration Efficiency determines the faction of the

side length l1 used for filtration and is in the range
between 0. and 1.
0. no soot deposition along this wall.
0-1 (-)
Filtration
Efficiency at l2
The Filtration Efficiency determines the fraction of

0-1 (-)
the side length l2 used for filtration and is in the range
between 0. and 1.
Channel Shape
Factor
Determines the difference of the pressure drop due

to the gas flow in the channels between the present
channel and a channel of circular shape. The shape
factor is
0.89 for squared channels
0.95 for hexagonal channels
0.98 for octagonal channels, and
1.0 for channels with circular cross-section.
Outlet Channel
Perimeter
Determines the perimeter of the single outlet channel. 1-10 (mm)
Outlet Channel
Cross Section
Determines the cross-section of the single outlet

channel.
0.5-1 (-)
0.5-5 (mm )
4.1.5.1.7. Physical Properties

Select DPF Physical Properties in the parameter tree to access the following input fields.
Typical Values
and Ranges
Density
Determines the bulk density of the monolith material

400-2000 (kg/
3
m )
Thermal
conductivity

material (= bulk solid material considering the volume
in the pores). The thermal conductivity can either be
specified as a constant value or as a table where the
value changes as a function of temperature. Click on
0.1-50 (W/(mK))

Specific heat
Determines the specific heat of the monolith material 500-2000 (J/

(= bulk solid material considering the volume in the
(kgK))
pores). The specific heat can either be specified as a
constant value or as a table where the value changes
as a function of temperature. Click on
table data.
Anisotropic cond.
Factor
to define

temperature equation normal to axial direction. A
0-10 (-)
147
The anisotropic conduction factor is not used if the
user-defined parameter ATM_ACTIV_RADIATION
is specified and the current catalyst is selected (Fig.
page [106]
39
). Then the effective thermal conductivity
including radiation is used instead of the default
anisotropic model (see section Anisotropic Heat
page [10]
Conduction Matrix
).
4.1.5.1.7.1. Glueing Zones
Typical Values
and Ranges
On/Off
Activates the consideration of glueing zones within

particulate filters (e.g. SIC-PFs).
Off (default)
Selection
Specifies the glueing zone cell selection. This

selection must not additionally be defined as
particulate filter cell selection.
NoSelection
(default)
Initialization
temperature
Determines the initial temperature of the glueing

material.
293.15-1500 (K)
Density
Determines the density of the glueing material.
400-2000 (kg/
3
m )
Thermal
Conductivity
Determines the thermal conductivity of the glueing

material.
0.1-50 (W/(mK))
Specific Heat
Determines the specific heat of the glueing material.
500-2500 (J/
kgK)
Filter area
reduction
Activates the consideration of the filter area reduction

of inlet channels which are directly adjacent to the
glueing zones. A correct treatment of the filter area
reduction requires a mesh size of these cells in the
range of the inlet channel size.
Off (default)
4.1.5.1.7.2. Reduction of Heat Conduction

Typical Values
and Ranges
148
On/Off
Activates the local reduction of the heat conduction

on a certain region in the particulate filter defined by
a face selection of internal faces. Before the glueing
zone model was available, this model was the only
rough approximation of the heat transfer change in
segmented particulate filters.
Off (default)
Selection
Face selection of internal faces on which the head

conduction is multiplied with the factor defined at
Reduction factor.
NoSelection
(default)
Reduction factor
Heat reduction factor.
0-1 (-)
FIRE allows to specify constant heat sources arbitrary cell selections. The setup is the same as
page [108]
for the catalyst which is explained in section External Heat Source
.
4.1.5.2. Soot and Filter Properties
Select Soot and Filter Properties in the parameter tree to access the following input fields.
The soot and filter properties comprise thermodynamic data of the soot and fluid mechanic
information of the soot and the filter. Additionally a particle mass can be specified that is used as
initial condition for all soot mass balances.
4.1.5.2.1. Soot Layer Properties
Typical Values
and Ranges
3
Layer Packing
Density
Determines the packing density of the soot.
5-30 (kg/m )
Migration
Constant
Determines the impact of soot migration due to a

convective transport.
1E-15-1E-5 (-)

Typical Values
and Ranges
2
Wall Permeability
Determines the permeability of the filter wall.
1E-15-1E-12 (m )
Soot Permeability
Determines the permeability of the soot bed.

This property may be specified as one of:
Constant
Table (dependent on temperature or wall
velocity)
Map (dependent on both, temperature and wall
velocity)
Formula (see. Soot Permeability page [50])
1E-16-1E-13 (m )
Enable Depth
Filtration
Enables the application of a depth filtration layer in

addition to a cake filtration layer
Off (default)
Sublayer
Thickness
Determines the thickness of the depth flirtation

layer.
10-100 (micron)
Depth Filtration
Threshold
Determines the maximum soot loading that can be

deposited within the depth filtration layer
0-3 (g/l)
Depth Filtration
Permeability
Determines the permeability of the soot depth

filtration layer
1E-16-1E-13 (m )
Inlet Loss
Coefficient
Friction factor for pressure losses at the inlet.
0.5-10 (-)
Outlet Loss
Coefficient
Friction factor for pressure losses at the outlet.
0.5-10 (-)
Consider Inlet/
Outlet Plugs
Enables the specification of inlet and outlet plugs

closing the inlet and outlet channel at one site.
Off (default)
Length of PF Inlet- Determines the length of the inlet and outlet plugs.
Outlet Plugs
0-20 (mm)
149
4.1.5.2.3. Filter Inlet Boundary Condition
Typical Values
and Ranges
Csoot [kg
Particles/kg Gas]
Defines the concentration of soot in the gas phase

at the inlet of the particulate filter. It has units [kg
particles/kg gas]. Choose between constant, table
and formula.
0-1 (kg/kg)
4.1.5.2.4. Particulate Filter Initialization

Typical Values
and Ranges
Particulate filter
initialization
Defines the initial particle mass and distribution

in the filter. Choose between constant, table and
formula.
Particle mass
0-20 [kgsoot /
3
m Filter]
Distribution type Constant

0 uniform distribution
1 linearly increasing
2 linearly decreasing
3 all soot is distributed close to inlet (first 50% of
filter length)
4 all soot is distributed close to outlet (second 50%
of filter length)
5 parabolic distribution (minimum in the middle of
the filter)
6 parabolic distribution (maximum in the middle of
the filter)
7 constant in first 50% of filter, decreasing to outlet
8 constant in second 50% of filter, decreasing to
inlet
0 (default)
Distribution type Table

Click on
to define table or formula data.
Scaling factor for

The scaling factor is multiplied by the existing soot
soot mass (restart) mass in every particulate filter cell after the restart.
This factor allows to adjust the total soot mass of
a regeneration simulation restarted from a loading
simulation.
Extended Output
1.0-100 (-)
Activates an extended soot and filter property output On (default)

to the file at the beginning of the calculation.
4.1.5.3. Ash Properties

Select Ash Properties in the parameter tree to access the following input fields.
Typical Values
and Ranges
Enable Ash Model
150
If On/Off is selected, the ash model is activated.
Off (default)
3
Ash Packing
Density
Determines the packing density of the ash layer.
100-500 (kg/m )
Ash Permeability
Determines the permeability of the ash layer.
1E-15-1E-13 (m )
Specify Ash Plug

Fraction
Enables the distribution of the ash mass into a

Layer and a Plug fraction
Off (default)
Ash Layer/Plug
Determines the ratio of ash that is stored in the
Distribution Factor ash layer to ash stored in the ash plug. A factor of
1 means all the ash is stored in the layer. A factor
of 0 means all the ash is stored in the ash plug. If
the ash loading is not specified as constant value
but as function of the filter length, the shape of the
axial profile is kept but scaled down by the ashdistribution factor.
(0-1) (-)
Ash Mass
0-100 (g/l)
Determines the initial ash loading in the filter. This

property can be specified as a constant value, as a
function of the filter length or as a formula.
Click on
4.1.5.4. Chemical Reactions

BOOST has four different pre-defined reaction models for the simulation of soot regeneration.
The reaction model can be applied to two different reaction zones, an upper and a catalytic
sub-layer. For both layers one and the same reaction approach is applied, where the user has
access to all reaction parameters. The reaction scheme in the sub layer can only be activated if
the Depth Filtration Model is also enabled. The parameters can be defined separately for each
reaction layer. Additionally the user can specify an arbitrary number of coating zones which are
applied to all catalytically supported reactions (depth filtration layer, filter wall and outlet channel).
Each kinetic parameter of a chosen catalytically supported reaction can be individually specified
for each Coating Zone.
Together with the O2-thermal and O2-fuel-additive Soot Regeneration Mode the Oxygen
diffusion into the soot layer can be considered. Therefore a lumped diffusion coefficient has to be
specified.
In the catalytic wall layer, a pre-defined reaction model is available with full access to all reaction
parameters. Furthermore there is the possibility for the user to define a kinetic model with an
page [132]
arbitrary number of catalytic reactions (see section Stoichiometry Specification
and
page [133]
section Kinetic Parameters Specification
).
Note that all reaction parameters were chosen for one type of regeneration simulation. For other
filter applications these reaction parameters may change and therefore have to be supplied by
the user.
Enable O2 Diffusion into Soot Layer
Lumped
DiffusionCoefficient
On /Off
-6
-5
Coefficient for the concentration gradient driven O2 10 -10 (m /s)

diffusion from the inlet channel into the soot layer.
Soot Regeneration Mode

None
No reactions are taken into account. In this case sub-layer reactions

cannot be specified.
O2-thermal
A reaction mechanism (see Section Filter Regeneration with Oxygen

[90]
) consisting of two reactions is applied. Soot is oxidized depending on
the temperature range either to CO or to CO2.
page
151
O2-fuel-additive
The same reaction mechanism as given by O2-thermal is set up.
O2-NO2
In addition to the reaction mechanism of O2-thermal, a soot oxidation

reaction in presence of NO2 can be used and specified. Details of this
NO2 reaction are explained in Section Filter Regeneration with Oxygen
page [91]
and Nitric Dioxide
.
O2-NO2-NO2catalytic
In addition to the reaction mechanism of O2-NO2 the reversible

oxidation of NO to NO2 is taken into account. As explained in Section
page [92]
Filter CSF Catalytic Reactions
, this reaction is catalytically
supported and takes place in the sub-layer that can be specified. In the
upper layer the reaction can be switched off by setting the appropriate
reaction constants.
User Defined
This enables the possibility to supply user-defined soot regeneration

models. The specification of these models is described in section
page [132]
Stoichiometry Specification
and section Kinetic Parameters
page [133]
Specification
.
PF Zone Coating
Table
An arbitrary number of Coating Zones can be inserted for which

dimensionless section lengths have to be defined. The sum of all section
lengths has to be one.
Regeneration Mode Sublayer

Toggle switch
This enables or disables the application of soot sub-layer reactions. The

switch only can be activated if the Depth Filtration Model is also enabled.
Catalytic Wall Reactions

None
No catalytic wall reactions are taken into account.
CO-HC-NOConversion
A pre-defined reaction mechanism for the catalytically supported

conversion of CO, C3H6, C3H8 and NO is enabled.
Selective
Catalytic
Reduction
A predefined reaction mechanism for the catalytically supported SCR

reactions is enabled.
User Defined
This enables the possibility to supply user-defined wall reaction models.

The specification of these models is described in section Stoichiometry
page [132]
page [133]
Specification
and section Kinetic Parameters Specification
.
Fraction of
Catalytic Wall
Height
Determines a fraction of the entire wall height that

is catalytically active. A fraction of 1 comprises the
entire wall height.
0-1 (-)
Catalytic Reactions Outlet Channel

Enable Outlet Channel Reactions
Mass Transfer
Scaling Factor
This specifies a factor for the linear scaling of the

mass transfer from the outlet channel bulk to the
catalytic filter wall.
On/Off
Note:
The activation of Regeneration Mode Sublayer is only possible if depth filtration is
activated (Enable Depth Filtration at Soot and Filter Properties).
152
4.1.5.4.1. Soot Regeneration Mode
O2 - Thermal
O2 - Fuel Additive
Determines a frequency factor used in the predefined regeneration mechanism (see Section
page [92]
). In the
catalytic sublayer the user can choose the table
option to specify individual values for each coating
section.
Determines an activation energy used in the predefined regeneration mechanism (see Section
page [92]
). In the
section.
kf
Determines a frequency factor in the CO/CO2

shift reaction (see Section Filter Regeneration with
page [90]
Oxygen
). In the catalytic sublayer the user
can choose the table option to specify individual
values for each coating section.
qf
Determines an exponential factor in the CO/CO2

page [90]
Oxygen
Ef
Determines an activation energy in the CO/CO2

page [90]
Oxygen
page [92]
). In the
section.
page [92]
). In the
section.
kf

page [90]
Oxygen
qf

page [90]
Oxygen
153
Ef
O2 - NO2

page [90]
Oxygen
O2
K1
page [92]
). In the
section.
E1
page [92]
). In the
section.
kf

page [90]
Oxygen
qf

page [90]
Oxygen
Ef

page [90]
Oxygen
NO2
154
K3
page [92]
). In the
section.
E3
page [92]
). In the
section.
O2 - NO2-NO2-Catalytic O2
K1
page [92]
). In the
section.
E1
page [92]
). In the
section.
kf

page [90]
Oxygen
qf

page [90]
Oxygen
Ef

page [90]
Oxygen
NO2
K3-K4
page [92]
). In the
section.
E3-E4
page [92]
). In the
section.
NO2- Catalytic
K5
page [92]
). In the
155
section.
E5
page [92]
). In the
section.
4.1.5.4.2. Catalytic Wall Reactions

boxes. This enables sub-pages for the detailed specification of the reaction parameters. The
string "all" means that a certain reaction is activated in all PF Coating Sections, but it is also
possible to replace "all" with specific coating section numbers separated by commas (e.g.
"1,3,4").
4.1.5.4.2.1. CO, HC and NO Oxidation
R1: CO Oxidation
R2: C3H6 Oxidation
R3: C3H8 Oxidation
156
K1 - K5

mechanism (see Section Filter CSF Catalytic
page [92]
Reactions
). The user can choose the table
section.
E1 - E5

page [92]
Reactions
section.
K1 - K5

page [92]
Reactions
section.
E1 - E5

page [92]
Reactions
section.
K1 - K5

page [92]
Reactions
section.
E1 - E5

page [92]
Reactions
section.
R4: NO Oxidation

mechanism (see Section TWC Catalyst Reactions
page [78]
). The user can choose the table option to
specify individual values for each coating section.

page [78]
4.1.5.4.2.2. Selective Catalytic Reduction

R1-R2: NH3
Adsoprtion, Desorption
NH3
Storage
Capacity

can be stored at the solid surface site (see Section
HSO-SCR Catalyst Reactions, Transient Approach
page [83]
Initial
Surface
Coverage
Fraction of
NH3

constant value or as function of the catalyst length.
The user can choose the table option to specify
individual values for each coating section.
Typical Values & Ranges: 0-1[-]
Coverage
Determines a surface coverage dependency in
Dependency the pre-defined ad-/desorption mechanisms (see
(epsilon)
Section HSO-SCR Catalyst Reactions, Transient
page [83]
Approach
section.
Max
Surface
Coverage
Fraction of
NH3

can be specified as constant value or as function
of temperature. The user can choose the table
section.
NH3
Surface
Coverage
Fraction
Dependency
m
Determines the adsorption rate dependence of

the NH3 surface coverage fraction. The user can
choose the table option to specify individual values
for each coating section.
K1 - K2
Determine frequency factors used in the predefined ad/desorption mechanisms (see Section
157
page [83]

R3: NO Reduction
R4: NOx Reduction
R5: NO2 Reduction
158
E1 - E2
Determine the activation temperatures used in

the pre-defined ad-/desorption mechanisms (see
page [83]
Approach
section.
Critical
Surface
Coverage

reaction rate above a critical surface coverage (see
page [83]
Approach
section.
Determines the frequency factor used in the predefined transient conversion mechanism (see
page [83]
Approach
section.

pre-defined transient conversion mechanism (see
page [83]
Approach
section.
Critical
Surface
Coverage

page [83]
Approach
section.
page [83]
Approach
section.

page [83]
Approach
section.
Critical
Surface
Coverage

page [83]
Approach
section.
R6: NH3 Oxidation

(Transient Approach)
page [83]
Approach
section.

page [83]
Approach
section.

pre-defined transient oxidation mechanism (see
page [83]
Approach
section.

pre-defined transient oxidation (see Section HSOpage
SCR Catalyst Reactions, Transient Approach
[83]
). The user can choose the table option to specify
R7: NH3 Oxidation

K
(Steady-State Approach)
Determines the frequency factor used in the predefined power-law oxidation mechanism (see
page [83]
Approach
section.

the pre-power-law transient oxidation (see Section
page [83]
R8: NO Oxidation
Rate Approach 1
K

conversion mechanism (see Section HSO-SCR
page [83]
Catalyst Reactions, Transient Approach
).

page [83]
).
159
A

mechanism see Section HSO-SCR Catalyst
page [83]
Reactions, Transient Approach
). The user
Rate Approach 2
R9: NO2 Formation
K, KR

conversion mechanism, respectively (see Section
page [83]
E, ER

page [83]
A, AR
Determine the temperature dependencies used in

page [83]
Modifies the NH3 dependency. The user can

Determines the frequency factor used in the predefined power-law conversion mechanism (see
page [83]
Approach
section.

pre-defined power-law conversion mechanism (see
page [83]
Approach
section.
4.1.5.4.2.3. Catalytic Outlet Channel Reactions

page [156]
The same reaction set as defined in the Catalytic Wall Reactions
Model is selected.
Sub-pages for the detailed specification of the reaction parameters appear. The user can choose
the table option to specify individual values for each coating section.
160
4.1.5.5. Reaction Solver Specification
Select PF Reaction Solver Specification in the parameter tree to access the following input
fields.
Typical Values
Regeneration
reaction solver:
max. no. of
iterations
Specifies the maximum number of sub-iterations

that the solver carries out for the catalytic reactions.
20000 (-)
Regeneration
reaction solver:
relative tolerance

are required.
1e-05 (-)
Regeneration
reaction solver:
absolute tolerance are required.
Typical Values
and Ranges
Implicit DPF flow
solution
Normally the PF flow solver and regeneration

0-100 (-)
reactions are called once per time step at the
beginning. Depending on the problem it can be useful
to perform these calls more frequently, i.e. specify 5
th
to call them every 5 iteration for large time steps. A
value of 0 turns off implicit solver calls.
Scaling factor for

The pressure drop calculation by the PF flow solver is 0.2-5 (-)
dp underrelaxation separated from the CFD flow solution. The calculated
pressure drop value is then impressed as source
term in the momentum equation of the CFD flow
solver. The scaling factor for dp underrelaxation
enables to increase/decrease the underrelaxation of
the pressure drop source. A value of 1 means that
the default underrelaxation is used. Values greater
than 1 increase, values less than 1 decrease the
underrelaxation. Recommended values are in the
range between 0.2 and 5.
Refinement factor
for DPF flow
solution
Specifies the refinement factor of the PF flow

solution. The PF flow solver is only called, if the
changes of the flow conditions at the filter inlet since
the last solver call exceed a certain tolerance value.
By specifying a value greater than 1.0, this tolerance
is reduced by the reciprocal of the refinement factor,
and consequently the PF flow solver is called more
often. This leads to smoother pressure curves, but
increases simulation time.
0.2-10 (-)
4.1.5.5.3. Reaction Solver Flags

Select Reaction solver flags in the parameter tree to access the following input fields.
161
Typical Values
and Ranges
On / Off
Activates/deactivates input flags. The 23 input fields

are for AVL internal use only.
Off (default)

Typical Values
and Ranges
Mean DPF
temperature
Activates/deactivates the output of the mean

particulate filter temperature to the .fla file and to
the .fl2 file.
Active (default)
Maximum DPF
temperature

the .fl2 file.
Active (default)
Minimum DPF
temperature
Activates/deactivates the output of the minimum

the .fl2 file.
Active (default)
Solid heat
capacities

Inactive (default)
capacity (J/kgK) of the particulate filter to the .fla file
and to the .fl2 file. Data is only written for temperature
Solid thermal
conductivities

Inactive (default)
conductivity (W/(mK)) of the particulate filter to
the .fla file and to the .fl2 file. Data is only written for
temperature dependent values. Click on
table data.
Gradient of solid
temperature
to define

Inactive (default)

Typical Values
and Ranges
DPF pressure
drop values
162
Activates/deactivates the output of all pressure drop

Active (default)
contributions (Pa) of the particulate filter to the .fla file
and to the .fl2 file. The following data is written:
Overall DPF pressure drop
Converter pressure drop
Soot cake layer pressure drop
Soot depth layer pressure drop
Ash layer pressure drop
Wall pressure drop
Inlet pressure drop
Outlet pressure drop

Inlet channel pressure drop
Outlet channel pressure drop
Inlet plug pressure drop
Outlet plug pressure drop
4.1.5.6.3. Soot
Typical Values
and Ranges
Total particle
mass
Activates/deactivates the output of the total particle

mass [kg] of the entire particulate filter to the .fla file
Inactive (default)
Specific particle
mass
Activates/deactivates the output of the specific particle

mass (g/l) of the entire particulate filter to the .fla file
Active (default)
Particle
deposition rate
Activates/deactivates the output of the particle

deposition rate [kg/s] of the entire particulate filter to
Inactive (default)

Typical Values
and Ranges
Uniformity index
Activates/deactivates the output of the uniformity

Inactive (default)
index (-) of the particulate filter to the .fla file and to
the .fl2 file.
The definition of the uniformity index is described in
the 2D results of the catalyst in section 2D Output
page [139]
Specification
.
Centricity index
Activates/deactivates the output of the centricity index

(-) of the particulate filter to the .fla file and to
the .fl2 file.
The definition of the centricity index is described in
page [139]
Specification
.
Max./Min. inlet
velocities

Inactive (default)
maximum inlet velocity (m) of the particulate filter to
the .fla file and to the .fl2 file. The max. and min.
inlet velocity are determined in the last non-porous fluid
cell layer in front of the particulate filter.
High and low

speed inlet area
Activates/deactivates the output of high and low speed Inactive (default)

inlet areas (-) of the particulate filter to the .fla file and
to the .fl2 file.
The definition of the high and low speed inlet areas are
described in the 2D results of the catalyst in section 2D
page [139]
Output Specification
.
Tangential inlet
velocity

Inactive (default)
minimum, and the maximum tangential velocity (m/s) of
Inactive (default)
163
the particulate filter inlet to the .fla file and to the .fl2
file.
The tangential inlet velocity is described in the
2D results of the catalyst in section 2D Output
page [139]
Specification
.
Tangential inlet
gradient [Pa/m] of the particulate filter inlet to the .fla
file and to the .fl2 file.
The tangential inlet pressure gradient is described
in the 2D results of the catalyst in section 2D Output
page [139]
Specification
.
Inactive (default)

velocity (GHSV)
(GHSVn) (1/h) of the particulate filter to the .fla file
The definition of the GHSV is described in the
page [139]
Specification
.
Inactive (default)
Typical Values
and Ranges
Species
conversions

conversions to the .fla file and to the .fl2 file.
The species conversion is described in the 2D results
page
of the catalyst in section 2D Output Specification
[139]
.
Active (default)
Excess oxygen
ratio at inlet
Activates/deactivates the output of the excess oxygen Inactive (default)

ratio at the inlet to the .fla file and to the .fl2 file. The
excess oxygen ratio is described in the 2D results of
page [139]
the catalyst in section 2D Output Specification
Redox ratio at
inlet
Activates/deactivates the output of the redox ratio at

the inlet to the .fla file and to the .fl2 file. The redox
ratio is described in the 2D results of the catalyst in
page [139]
section 2D Output Specification
Inactive (default)
4.1.5.6.6. Filter flow model 2D results

Typical Values
and Ranges
Filter flow model
2D results
If On/Off is selected, FIRE writes (for a given row

number and a given output frequency) the results of
the PF flow model as column data to ASCII files:
Off (default)
Output frequency (time steps)
50
Row number (particulate filter)
column no. data

164
E.g.:
1 axial coordinate (m)
2 wall velocity (-)
3 V1 (m/s)
4 V2 (m/s)
5 h_soot (m)
6 Gas temperature (K)
7 Solid temperature (K)
8 Cell number
4.1.6. Reactive Porosity Specification

To add a reactive porosity (RPOR) to the project, click on Aftertreatment TNG in the parameter
tree with the right mouse button and select Reactive Porosity: Insert from the submenu. To
delete a RPOR from the project, click on the name of the RPOR (i.e. RP[1]) with the right mouse
button and select Remove from the submenu.
The specification of a reactive porosity comprises data over its geometry, its fluid and
thermodynamic behavior and the conversion reactions taking place.
Figure 47. Reactive Porosity Specification Parameter Tree
Copy from RPOR allows the complete set of input data to be copied from RPOR[X] to the
present reactive porosity.
Figure 48. Copy from RPOR Function
4.1.6.1. General Reactive Porosity Specification

Select RPOR specification in the parameter tree to access the following input fields.
4.1.6.1.1. Reactive Porosity Specification
Typical Values
and Ranges
Cell selection
Supply a cell selection that defines the geometry NoSelection

of the reactive porosity.
(default)
Mesh requirements
fulfilled
Specify if the mesh requirements for the RPOR

cell selection which are summarized in section
page [175]
Mesh Requirements
are fulfilled or not.
The options available are: Yes and NO.
Yes (default)
Specified inlet/outlet
of reactive porosity
Select this option for directed porosities.

This option enables the user more heat and
mass transfer models for selection including
those are available for catalysts. Also, enables
specification of an inlet and outlet face selection
for additional 2D output.
Active (default)
If the geometry allows it, supply a face selection

that defines the inlet plane of the reactive
NoSelection
(default)
165
porosity. Only available for activated Specified
inlet/outlet of reactive porosity.
If the geometry allows it, supply a face selection

that defines the outlet plane of the reactive
porosity. Only available for activated Specified
inlet/outlet of reactive porosity.
NoSelection
(default)
RPOR initialization
temperature

reactive porosity.
293.15-1500 (K)
4.1.6.1.2. Reactive Porosity Type

Typical Values
and Ranges
Fluid volume fraction
(porosity)
Determines the fluid volume fraction (=porosity)

of the RPOR porosity block.
0.1-0.95 (-)
Geometric surface
area (GSA)
Determines the geometric surface area.
100-10000 (m /
3
m )
4.1.6.2. Pressure Drop Specification

4.1.6.2.1. Pressure Drop Models
Two different pressure drop models and a user access are available to calculate the pressure
drop within the RPOR block which is an undirected porosity.
4.1.6.2.1.1. Forchheimer
If Forchheimer is chosen as pressure drop model, the pressure gradients within the reactive
porosity are calculated with following equation
(335)
The linear term and the quadratic terms take into account the viscous and the inertial losses,
respectively, of the flow through the reactive porosity.
2
Viscous loss coefficient (x-, y- and z-components) (1/m )

2
Molecular (laminar) dynamic viscosity of domain fluid (Ns/m )

wi
Interstitial (local) velocity components in porous medium according to the local

volume-fraction
Inertial loss coefficient (x-, y- and z-components) (1/m)
Domain fluid density
To activate the Forchheimer pressure drop model, select Forchheimer from the Pressure drop
Typical Values
and Ranges
166
Zeta-value
This specifies the direction dependent parameters ( ) 0-100 (1/m)

defining the dependency between the velocity and the
pressure loss per unit length of porous material.
Alpha value
This specifies the direction dependent parameters ( i) 0-10 (1/m )

defining the dependency between the velocity in the i
direction, the laminar viscosity, and the pressure loss
per unit length of porous material.
4.1.6.2.1.2. Carman-Kozeny
If Carman-Kozeny is chosen as pressure drop model, then the pressure gradients within the
reactive porosity is calculated with following equation
(336)
CCK is the Carman-Kozeny constant usually 150, is the molecular dynamic viscosity of domain
2
fluid in (Ns/m ), ui is the superficial and wi is the interstitial velocity in (m/s), is the fluid volume
fraction (porosity) in (-), and dp is the equivalent solid particle diameter.
To activate the Carman-Kozeny pressure drop model, select Carman-Kozeny from the
Pressure drop model pull-down menu to access the following input fields:
Typical Values
and Ranges
Model constant C1 Specifies the Carman-Kozeny constant.
0-1500 (-)
Equivalent particle Specifies the diameter of an equivalent solid sphere

diameter
for calculating the pressure drop.
0.0001-0.005
(m)
4.1.6.2.1.3. User
If User is chosen as pressure drop model, the pressure drop is calculated according to the
coding in the user routine usepor_pres.f.
4.1.6.2.2. Turbulence Treatment
Within the interstices of the porosity the turbulence kinetic energy k is calculated by the standard
transport equation. To take into account the laminarization process within the pores, the
dissipation rate is calculated from the algebraic equation shown below:
(337)
Crel is a relative turbulent length scale, which is multiplied with the hydraulic pore diameter
dhyd and estimates the turbulence characteristics inside the porosity block. Crel is a problem
dependent quantity which has to be specified by the user.
Typical Values
and Ranges
Rel. turb. length
scale Crel
Relative turbulent length scale Crel in equation

page [167]
Eq.337
to estimate the turbulence
characteristics within the pores of the block.
0.0001-0.02 (-)
Hydraulic pore
diameter dhyd
Hydraulic pore diameter dhyd in equation Eq.337

[167]
to estimate the turbulence characteristics within
the pores of the block.
page
0.0001-0.005 (m)
167
4.1.6.3. Physical Properties of Reactive Porosities
Select RPOR Physical Properties in the parameter tree to access the following input fields.
4.1.6.3.1. RPOR Physical Properties
Typical Values
and Ranges
Density
Determines the density of the reactive porosity

material.
Determines the thermal conductivity of

0.1-50 (W/(mK))
the reactive porosity material. The thermal
conductivity can either be specified as a constant
value or as a table where the value changes as
a function of temperature. Click on
table data.
Specific heat
to define
Determines the specific heat of the reactive

500-2000 (J/
porosity material. The specific heat can either be (kgK))
specified as a constant value or as a table where
the value changes as a function of temperature.
Click on
Anisotropic cond.
Factor
400-2000 (kg/
3
m )

0-10 (-)
temperature equation normal to a preferential
block direction. The default value of 1.0 means
that there is no preferential block direction.
This is reasonable for packed beds, granulated
materials, etc. However, for blocks with
preferential flow direction one can specify an
anisotropic conductivity factor different from 1.
Then the thermal conductivity matrix is calculated
so that there is different thermal diffusion
between block direction and the direction normal
to the block direction. The preferential block
direction vector is calculated from the center
points of inlet and outlet face selection. (Inlet and
outlet face selections have to be specified).
4.1.6.3.2. Mass Transfer Models

4.1.6.3.2.1. Constant
Constant values which have to be defined by the user are taken as mass transfer coefficients.
Typical Values
and Ranges
Mass transfer
coefficient
Constant value of the species mass transfer

coefficient.
4.1.6.3.2.2. VDI Packed Bed

The VDI packed bed correlation is used to calculate mass transfer coefficients.
168
0.1-10 (m/s)
Typical Values
and Ranges
diameter
of the granulated material.
0.0001-0.005
(m)
Shape factor mass Specifies the shape factor of the Sherwood number
transfer
for the mass transfer according to fe in section VDI
page [30]
Packed Bed
.
1-2.1 (-)
4.1.6.3.2.3. User
The user can specify the transfer coefficients in use_cattra.f.
4.1.6.3.3. Heat Transfer Models
4.1.6.3.3.1. Constant
Constant values which have to be defined by the user are taken as heat transfer coefficients.
Typical Values
and Ranges
Heat transfer
coefficient
Constant value of the heat transfer coefficient.
5-500 (W/(m K))
4.1.6.3.3.2. VDI Packed Bed

The VDI packed bed correlation is used to calculate heat transfer coefficients.
Typical Values
and Ranges
diameter
of the granulated material.
Shape factor heat
transfer
0.0001-0.005
(m)
Specifies the shape factor of the Nusselt number for

1-2.1 (-)
the heat transfer according to fe in section VDI Packed
page [30]
Bed
.
4.1.6.3.3.3. User
The user can specify the transfer coefficients in use_cattra.f.
4.1.6.3.4. RPOR Segmentation
FIRE provides a simple model to take into account perforations in the reactive porosities. The
page [108]
setup is the same as for catalysts explained in section Catalyst Segmentation
.
FIRE allows to specify constant heat sources for arbitrary cell selections. The setup is the same
page [108]
as for catalysts explained in section External Heat Source
.
4.1.6.4. Conversion Reactions
FIRE offers the possibility to compute chemical reactions inside the reactive porosity. Either no
reactions are taken into account or the application of user defined models is possible.
4.1.6.4.1. User Defined Kinetic Reactions
The specification of the user defined kinetic reactions is identical to that of the catalyst described
page [131]
in section User Defined Reactions (Without Archive)
.
169
4.1.6.5. Reactive Porosity Reaction Solver Specification
Select RPOR Reaction Solver Specification in the parameter tree to access the following input
fields.
Typical Values
Reactive porosity
solver: max.
number of
iterations
Specifies the maximum number of sub-iterations

that the solver carries out for the catalytic reactions.
20000 (-)
Reactive porosity
solver: relative
tolerance

are required.
1e-05 (-)
Reactive porosity
solver: absolute
tolerance
are required.

Typical Values
and Ranges
Implicit solution of Normally the reaction rate equation system is solved
chem. kinetics
at the beginning of a time step. Depending on the
problem (i.e. chemical equilibrium problems) it can
be necessary to solve it within the time step also, i.e.
th
specify 5 to solve it every 5 iteration for large time
steps. A value of 0 turns off implicit solver calls.
Reaction solver
block size
0-100 (-)
In order to speed up the solution of the chemical

1-50 (-)
kinetics, the corresponding equation system is not
solved for each cell separately but more cells are
considered for each solver call. The number of cells is
given here.
Consider enthalpy Activates/deactivates the consideration of the

sources from
enthalpy sources from the catalytic reactions in the
chemical reactions enthalpy equation for the solid material ('isothermal').
If deactivated, only the species sources from the
catalytic reactions are considered.
Active (default)
Activate user
Activates/deactivates the user function
Inactive (default)
model for
use_catmod.f. This user function is called by the
catalytic reactions CFD solver instead of the RPOR reaction model. Here
(use_catmod.f)
the user defines the source terms for the species
transport equations and the enthalpy equation. It
is typically used by advanced users who have their
own models available and need full flexibility for their
implementation. Please contact FIRE support for
more information on use_catmod.f.
170
4.1.6.6. Spray Particle Interaction
Select Spray particle interaction in the parameter tree. If the Spray module is deactivated, the
button Activate is greyed out, otherwise one clicks on Activate to access the following input
fields.
4.1.6.6.1. Collision
Typical Values
and Ranges
O'Rourke based
Selects the spray-porosity collision submodel based

On (default)
on the O'Rourke spray particle-particle collision model
User
Selects a user-defined spray-porosity collision

submodel. The user submodel must be coded in the
user function cyuse_rpor.f
Off (default)
Collision factor
Specifies the user-defined collision factor c. The

higher the value is, the more probable a dropletporosity collision is.
1 (-) (default)
4.1.6.6.2. Interaction with solid

Typical Values
and Ranges
Kuhnke based
Selects the spray-porosity interaction submodel

based on the Kuhnke spray-wall interaction model.
On (default)
User
Selects a user-defined spray-wall interaction

submodel. The user submodel must be coded in the
user function cyuse_rpor.f
Off (default)
Maximum
deviation angle
Specifies the maximum deviation angle max from

the gas direction that a particle can undergo after a
collision with the solid part of the porous medium.
65-85 (deg)
Number of
secondary
droplets
Specifies the number of secondary droplets ns

generated after a splashing of a particle on the solid
part of the porous medium.
2-4 (-)
4.1.6.6.3. Enhancement of evaporation

Typical Values
and Ranges
Enhancement
factor
Specifies the multiplication factor used for the

evaporation massflow of each component.
1-5 (-)
Energy
redistribution
factor
Specifies the factor e used in the redistribution of

2-6 (-)
the energy sink required to evaporate the liquid spray.
The higher the factor is, the more energy is extracted
from the solid for the evaporation.

171
Typical Values
and Ranges
Mean porosity
temperature
Activates/deactivates the output of the mean porosity

temperature to the .fla file and to the .fl2 file.
Active (default)
Maximum
porosity
temperature

porosity temperature to the .fla file and to the .fl2
file.
Active (default)
Minimum
porosity
temperature
Activates/deactivates the output of the minimum

porosity temperature to the .fla file and to the .fl2
file.
Active (default)
Solid heat
capacities

capacity (J/(kgK)) of the RPOR to the .fla file and
Inactive (default)

Solid thermal
conductivities

Inactive (default)
conductivity (W/(mK)) of the RPOR to the .fla file and
Gradient of solid
temperature

Inactive (default)

Typical Values
and Ranges
Pressure drop of
reactive porosity
Activates/deactivates the output of the total pressure

Active (default)
drop (Pa) of the RPOR to the .fla file and to the .fl2
file. Output is only available if Specified inlet/outlet of
reactive porosity is active.

Typical Values
and Ranges
172
Uniformity index
Activates/deactivates the output of the uniformity index Inactive (default)

(-) of the RPOR to the .fla file and to the .fl2 file.
Output is only available if Specified inlet/outlet of
The definition of the uniformity index is described in
page [139]
Specification
.
Centricity index
Activates/deactivates the output of the centricity index

(-) of the RPOR to the .fla file and to the .fl2 file.
Inactive (default)
The definition of the centricity index is described in
page [139]
Specification
.
Max./Min. inlet
velocities

Inactive (default)
maximum inlet velocity (m) of the RPOR to the .fla file
and to the .fl2 file. The max. and min. inlet velocity
are determined in the last non-porous fluid cell layer in
front of the RPOR. Output is only available if Specified
inlet/outlet of reactive porosity is active.
High and low

speed inlet area
Activates/deactivates the output of high and low speed Inactive (default)

inlet areas (-) of the RPOR to the .fla file and to
the .fl2 file. Output is only available if Specified inlet/
outlet of reactive porosity is active.
The definitions of the high and low speed inlet areas
are described in the 2D results of the catalyst in
page [139]
.
Tangential inlet
velocity

minimum, and the maximum tangential velocity (m/s)
of the RPOR inlet to the .fla file and to the .fl2 file.
The tangential inlet velocity is described in the
page [139]
Specification
.
Inactive (default)
Tangential inlet
gradient (Pa/m) of the RPOR inlet to the .fla file and
to the .fl2 file. Output is only available if Specified
inlet/outlet of reactive porosity is active.
The tangential inlet pressure gradient is described
in the 2D results of the catalyst in section 2D Output
page [139]
Specification
.
Inactive (default)

Inactive (default)
velocity (GHSV)
(GHSVn) (1/h) of the RPOR to the .fla file and to
the .fl2 file. Output is only available if Specified inlet/
outlet of reactive porosity is active.
The definition of the GHSV is described in the
page [139]
Specification
.
Typical Values
and Ranges
Species
conversions

Active (default)
conversions to the .fla file and to the .fl2 file. Output
is only available if Specified inlet/outlet of reactive
porosity is active.
173
The species conversion is described in the 2D results
page
of the catalyst in section 2D Output Specification
[139]
.
Surface coverage Activates/deactivates the output of the mean surface
fraction
coverage fractions (-) of the surface species of the
RPOR to the .fla file and to the .fl2 file.
Inactive (default)
Excess oxygen
ratio at inlet
Activates/deactivates the output of the excess oxygen Inactive (default)

ratio at the inlet to the .fla file and to the .fl2 file. The
excess oxygen ratio is described in the 2D results of
page [139]
the catalyst in section 2D Output Specification
.
Redox ratio at
inlet
Activates/deactivates the output of the redox ratio at

Inactive (default)
the inlet to the .fla file and to the .fl2 file. The redox
ratio is described in the 2D results of the catalyst in
page [139]
. Output is only
available if Specified inlet/outlet of reactive porosity
is active.
4.1.7. 3D Output Specification

4.1.7.1. Standard
Typical Values
and Ranges
Monolith
temperature
Activates/deactivates the output of the monolith

temperature.
Active (default)
Surface coverage
fraction
Activates/deactivates the output of the surface

coverage fraction.
Active (default)
4.1.7.2. Extended
Typical Values
and Ranges
174
Heat transfer
coefficients
Activates/deactivates the output of the heat transfer

coefficient.
Inactive (default)
Solid heat
capacity
Activates/deactivates the output of the specific solid

heat capacity.
Inactive (default)
Solid thermal
conductivity
Activates/deactivates the output of the solid thermal

conductivity.
Inactive (default)
Mass transfer
coefficients
Activates/deactivates the output of the mass transfer

coefficients for each species.
Inactive (default)
Rates of user
defined chemical
reaction
Activates/deactivates the output of the rates for each

user defined reaction.
Inactive (default)
Production/
depletion rates of
chemical species
Activates/deactivates the output of the reaction rates

for each species.
Inactive (default)
Tangential inlet
velocity
Activates/deactivates the output of the velocity

Inactive (default)
components perpendicular to the monolith direction.
The tangential velocity is plotted only in the fluid layer
in front of the monolith inlet.
Tangential inlet
pressure gradient
Activates/deactivates the output of the pressure

gradient in the direction perpendicular to the monolith
direction. The tangential pressure gradient is plotted
only in the fluid layer in front of the monolith inlet.
Inactive (default)
Gradient of solid
temperature
Activates/deactivates the output of the solid

temperature gradient.
Inactive (default)
4.1.7.3. Washcoat Layer

The washcoat layer (WCL) model is available for catalysts only.
Note:
3D WCL results are plotted for every specified washcoat layer depth (YdPos). This may
lead to a huge number of results and large result files.
Typical Values
and Ranges
WCL Mole
Fraction
Activates/deactivates the output of the species' mole

fractions for all cells over all washcoat layers
Inactive (default)
WCL Mass
Fraction
Activates/deactivates the output of the species' mass

fractions for all cells over all washcoat layers
Inactive (default)
WCL Species
Concentration

concentrations for all cells over all washcoat layers
Inactive (default)
WCL Effective
Diffusion
Coefficient

effective diffusion coefficients for all cells over all
washcoat layers
Inactive (default)
WCL Species
Rate
Activates/deactivates the output of the species rates in

each cell of the washcoat layer.
Inactive (default)
WCL Reaction
Rate
Activates/deactivates the output of the reaction rates

for all activated reactions in each cell of the washcoat
layer.
Inactive (default)
WCL Stored
Species Fraction
Activates/deactivates the output of the stored species

fraction in each cell of the washcoat layer.
Inactive (default)
WCL Stored
Species Loading
Activates/deactivates the output of the stored species

loading in each cell of the washcoat layer.
Inactive (default)
4.1.8. Mesh Requirements and MPI Decomposition

4.1.8.1. Mesh Requirements
In aftertreatment simulations the cell selections for the catalyst, the reactive porosity (RPOR)
and the particulate filter are defined internally as porosity blocks. It is no longer necessary (since
FIRE v8.5) to activate the Porosity module in the GUI. Nevertheless, some mesh requirements
have to be taken into account:
175
4.1.8.1.1. Mesh Requirements for Catalyst and Particulate Filter
The flow through a catalyst or a particulate filter is determined by the channel shaped structure
of the monolith. Thus, the monolith is modeled as directed porosity for which the following mesh
requirements have to be taken into account:
Arbitrary interfaces are not allowed within the porosity (catalyst or particulate filter) blocks.
The distance between arbitrary interfaces and the porosity/fluid interfaces must be at least
two cell layers (see the following figure).
The catalyst or the particulate filter block must be a structured, direction-aligned grid.
Porosity/fluid interfaces must be plane and normal to the porosity direction.
Figure 49. Mesh Requirements for Catalysts and Particulate Filters
4.1.8.1.2. Mesh Requirements for Reactive Porosities

In general there is no preferential flow direction in reactive porosities. Thus, they are modeled by
undirected porosities for which the Mesh Requirements can be set to Yes (=fulfilled) or No (=not
fulfilled). For not fulfilled mesh requirements no special treatment is necessary. For fulfilled mesh
requirements the following conditions must be taken into account:
The distance between arbitrary interfaces and porosity/fluid interfaces must be at least two
cell layers.
The face selection determining the porosity/fluid interface must be a smooth surface without
protruded cells.
However, it is recommended to create computational grids with fulfilled mesh requirements
whenever possible.
4.1.8.2. MPI Decomposition
4.1.8.2.1. MPI Decomposition for Catalyst
In general the computational effort for catalyst cells is higher than that for ordinary fluid cells. In
addition to the transport equations, the chemical reactions and the solid temperature equation
have to be solved for the porous cells of the catalyst. To achieve a good load balance in MPI
simulations, FIRE offers the capability of weighted MPI decomposition. This means that if the
user specifies a cell selection with the name
<prefix>"_decomp_weight_"<value>,
then instead of the ordinary cell count, the cell count for the generated MPI domains is
determined by the factor specified at <value>. The weight must be an integer greater than 0. For
all cells outside such cell selections, a weight of 1 is assigned.
For example, if there is a cell selection specified with the name "CAT01_decomp_weight_3",
during the MPI decomposition the cells contained by this selection have the weight 3, while the
cells outside of this selection have the weight 1.
For catalysts it is recommended to apply the weighting to all cells of the porous block. The
quantity of the weighting factor depends on the setup of the simulated case, i.e. how many
chemical reactions are active, how often the reaction solver is called (see Implicit solution of
page [138]
chem. kinetics in section Reaction Solver Parameters
), etc. For many cases a weighting
factor of 3 seems to be a good choice.
176
Note:
Any "_indivisible" or "_domain_"-selections and arbitrary-interface-cell-layers are
processed afterwards.
4.1.8.2.2. MPI Decomposition for Particulate Filter
Contrary to the catalyst selection the MPI decomposition of PF blocks is not arbitrary. The MPI
interface must be aligned along the porosity block direction. This means that the PF cell rows
in porosity direction (representing a certain number of PF channels) must not be located on
different domains.
Note:
The MPI decomposition of PF blocks is not arbitrary. To avoid PF channels splitting onto
different domains, the decomposition must be topologically normal to the front surface of
the PF.
By specification of "_domain_"-selections one can influence the MPI decomposition. The
following figure shows the specification of the selections for the domain decomposition of a
simulation with 4 CPUs.
Figure 50. Example of Manual Domain Decomposition of a PF for 4 CPUs
If the cell selections are specified in that way, PF channels are not distributed onto more than
one domain and the decomposition requirement for PF is fulfilled. The names of the selections
are composed by the selection name plus the domain extensions "_domain_X" starting at index
zero (e.g. mesh_domain_0, mesh_domain_1, mesh_domain_2, mesh_domain_3,..). This method
is sophisticated and leads to an excellent load balance, since the user specifies exactly on which
domain which PF channel row is calculated.
However, the creation the cell selections may be circuitous, and if one changes the number of
processors of the simulation, one has to create new selections. Therefore, FIRE offers a more
convenient way for the domain decomposition. If face-selections with the names
<prefix>"_decomp_struct_front_"<value> and <prefix>"_decomp_struct_end"
are found, then they are considered as the front and back sides of a structured cell-block,
where the decomposition is performed only topologically normal to the front surface. If there is
no "_decomp_struct_end" face selection, the structured block ends at the mesh boundary
or as soon as a non-sweepable cell is encountered, the suffix <value> specifies the cell
count weighting factor, similar to that already described in section MPI Decomposition for
page [176]
Catalyst
for the catalysts. The specified weight is assigned to the cells in the structured
block. If no specific weight will be assigned, the suffix <value> can be omitted. The prefix
may be any name, but any "decomp_struct_end"-selection must have the same prefix
as the corresponding "decomp_struct_front"-selection. An arbitrary number of such
"decomp_weight"- or "decomp_struct_front"-selections may exist, but the structured
cell-blocks must not overlap. Also here, any "_indivisible" or "_domain_"-selections and
arbitrary-interface-cell-layers are processed afterwards.
The quantity of the weighting factor depends on the set-up of the PF model, i.e. if there are
chemical reactions active or not and if yes, how many chemical reactions are active, which PF
177
models are active (Depth filtration), etc. For many cases a weighting factor of 2 seems to be a
good choice.
The following figure shows an example of the face selections applied for weighted
decomposition. The prefix "DEC_DPF_0" and the suffix "2" determine the names of
the front and backside selections "DEC_DPF_0_decomp_struct_front_2" and
"DEC_DPF_0_decomp_struct_end". For correct decomposition, these selections are located
one cell layer before and after the PF block.
Figure 51. Face Selections for Weighted MPI Decomposition of a PF
4.1.9. Aftertreatment-Device Import from BOOST

To import Aftertreatment devices from BOOST, click on Aftertreatment in the parameter
tree with the right mouse button, select Import from BOOST from the submenu and choose
the corresponding .bwf file. After the import function is executed, all Aftertreatment devices
(Catalysts and Particulate Filters) from the chosen BOOST project are added to the FIRE Case.
If only one of multiple Aftertreatment devices specified in the BOOST project is needed, the
redundant devices can be deleted from the project by clicking on the name of the catalyst or
particulate filter with the right mouse button and selecting Remove from the submenu.
Since the specification of Aftertreatment devices in the FIRE Solver GUI is not completely
identical to the specification in the BOOST GUI, the following items have to be considered when
using the Import from BOOST feature:
If more than one Case is specified in BOOST, the active one is chosen for the import. All
parameters which are set in BOOST are resolved to values.
All imported values are highlighted orange.
All values which are not imported (i.e. the monolith cell selections with no corresponding
entries in BOOST) are default (black) and have to be modified by the user.
Log files are written in the Case directory (ImportDataFromBoost_Match.log and
ImportDataFromBoost_NO_Match.log), where the success of the data mapping procedure
is recorded (Note: Quantities which are not imported because corresponding entries do not
exist in BOOST, do not appear in the log file).
The highlighting of imported values disappears after saving the FIRE Project.
4.1.10. FIRE Aftertreatment User Functions
178
use_catrat.f
This example shows how to program a user defined rate law

(Langmuir-Hinshelwood kinetics for three-way catalyst). Refer
to the User Functions Code Manual for details.
use_cattra.f
This example shows how to program a user defined calculation

of mass and heat transfer coefficients in the catalyst. Refer to
the User Functions Code Manual for details.
use_dpfrat.f
This example shows how to program a user defined rate law

(Oxidation of soot (solid carbon) with oxygen to CO and CO2
in the cake as well as in the depth layer. Refer to the User
Functions Code Manual for details.
4.1.11. Homogenous Gas Phase Reactions - Input data

The Homogenous Gas Phase Reactions chemistry interpreter needs a text based chemistry input
file with an arbitrary name, where the stoichiometries of the reactions, the kinetic Parameters (A,
b and E) and optionally auxiliary data are defined. The reaction specification part begins with
'REACTIONS' and ends with 'END'. The number of blanks or empty lines between specification
blocks/lines is arbitrary. Comment lines beginning with '!' are allowed.
Example for such a chemistry input file:
REACTIONS
2O+M<=>O2+M
1.200E+17
-1.000
.00
H2/2.40/ H2O/15.40/ CH4/2.00/ CO/1.75/ CO2/3.60/ C2H6/3.00/
AR/ .83/
O+H+M<=>OH+M
5.000E+17
-1.000
.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+H2<=>H+OH
3.870E+04
2.700
6260.00
END
The chemistry interpreter reads this input file during the preprocessing and creates an Info file
('input_file_name'_out.dat in the input file directory) with the specified chemistry.
Currently about 95% of the auxiliary-keywords known by the CHEMKIN-II Version 4.9, April 1994,
DOUBLE PRECISION are considered by the interpreter. Therefore it is capable of reading and
interpreting the corresponding chem.inp files.
179
5. BOOST Aftertreatment
In this section the application BOOST Aftertreatment is presented.
General information about how to use the BOOST pre- and post-processor is available in the
BOOST Users Guide and the IMPRESS Chart Users Guide.
Aftertreatment examples are available on the installation media and described in the BOOST
AT Examples Manual. A detailed step by step explanation of how to use BOOST Aftertreatment
Analysis is available in the BOOST Aftertreatment Primer and on the installation media.
Note:
The values and ranges specified in the right column of all tables in this chapter are taken
for 'typical' automotive applications. Its purpose is to give the user an idea in which
range the considered value lies. The application of data outside this range is additionally
checked by the GUI for physical reasonability.
The aftertreatment simulation can be performed either completely decoupled from any BOOST
cycle simulation or as an integrated part of a BOOST model as shown in the following figures.
Catalytic Converter Model
Particulate Filter Model
Pipe Model
Combined Exhaust System Model: Pipe,

DOC, Pipe, DPF, Pipe and SCR
Figure 52. BOOST Aftertreatment Models

Figure 53. BOOST Cycle Simulation Model with Aftertreatment Analysis Simulation
180
The aftertreatment connection
visualizes the connection of aftertreatment elements (catalytic
converter or particulate filter) with aftertreatment boundary conditions. It does not feature
any specific data of its own. An arbitrary number of catalytic converters, particulate filters and
pipes can be linked with aftertreatment connections to aftertreatment boundary conditions. Using
these elements a complete aftertreatment analysis model is specified.
5.1. Input Data

This section explains how the input data can be generated within BOOST.
5.1.1. Aftertreatment Solver

For every BOOST Aftertreatment simulation general run information like for example simulation
time and results writing as well as solver options have to be specified. This input data and the
available ATM Solver output and databus channels are discussed in the following sub-sections:
5.1.1.1. Run Information
Run information is defined in Simulation | Control, which can be accessed directly via the
button
. Different BOOST simulation tasks are available the Aftertreatment Analysis
toggle switch should be activated to run simulations in aftertreatment analysis mode. In this case
the transient behavior of the catalyst is simulated.
The specification of the aftertreatment simulation is located in the global tree element
Aftertreatment Analysis as shown in the following figure.
Figure 54. Aftertreatment Analysis - General Simulation Control
The following data concerning the integration horizon is required:

Typical Values
and Ranges
Start Time
Determines the beginning of the simulation and

therefore start time of the integration.
0 (s)
End Time
Determines the end of the simulation and

therefore the end time of the integration.
0-1800 (s)
181
Time Step
Determines the interval for the stepwise

integration. Note that larger time steps will
increase the simulation speed but may lead to
instabilities of the numerical procedure. Here it
is recommended to specify the size of the time
step according to the transient changing of the
aftertreatment boundary conditions (section
page [185]
Boundary Conditions
).
The time step may be variable, i.e. a table
containing time step information may be set up.
In this table, for different simulation periods,
different time steps may be entered. The time
steps entered here will be effective starting from
the corresponding time. E.g. for a Variable Time
Step Size table:
Table 1:
Time (X)
Time Step Size (Y)
0.5
60
0-End Time/30 (s)
the time step will be 0.5 s at the start of the

simulation, and starting from second 60, a time
step size of 5 s will be used for the rest of the
simulation (i.e. the next output will be 65 s).
Note: The values in the table will be
interpreted as a step function (i.e. no
interpolation between the values will take
place).
When employing the user-defined parameter
ATM_PeriodicTimeSteps YES (see User Defined
page [184]
Parameters
) the data in the table will be
interpreted as being periodic. In this case, the last
entry in the table will only serve to mark the end of
the period but its value will be ignored (when the
new period begins, the first value in the table will
be used instead).
Output After ...
Time Steps
Determines at which time step results of the

simulation should be written to the results file. '1'
each time step, '2' each second time step, ...
Use
Enables the user to specify an external database
Thermodynamic
file for thermal gas properties. Please refer to the
Property Database BOOST Users Guide for a detailed description of
the expected input format.
page [181]
1 (-)
As shown in Fig. 54
, the gas composition consisting of gaseous species and solid
particles has to be specified. This is defined as global information since the gas flow links all
elements considered in the aftertreatment simulation and therefore the number and type of any
species has to be identical. The input of solid species is restricted to particulate filters since in the
case of catalyst simulations any solid flows through without any impact or interaction.
182
The following species specifications are required:
Typical Values
Gas Composition
Determines the number and type of gas species

transported through the system. The user can
choose between 2 and 36 species from a popup
menu.
The list can be stored to an ASCII-file and also
loaded from external files.
CO, CO2
O2, N2...
Solid Species
Determines the number and type of solid

components transported by the gas flux.
The species names can be chosen from a pulldown menu. The list can be stored to an ASCII-file
and also loaded from external files.
C(s)
When the Engine A/F Ratio input at the inlet Aftertreatment Boundary is chosen (cf. section
page [185]
Boundary Conditions
), the reference fuel used for calculating emissions from the given
Engine A/F Ratio needs to be specified by enabling Fuel Composition. In this case the following
input is required:
Typical Values
C
Carbon content in fuel.
Hydrogen content in fuel.
Oxygen content in fuel.
The specification of the Homogenous Gas Phase Reactions, which can be considered in pipes
page [181]
and catalysts, is shown in Fig. 54
. The list of chemistry models is either typed in (by
using the Insert/Remove options) or read in from an ASCII input file. For each chemistry model
an arbitrary key (string) is defined. In the BOOST model a specific chemistry model is referred
through this key.
Typical Values
Homogenous Gas
Phase Reactions:
Key
The key is an arbitrary string which is defined

for each chemistry set. In the BOOST model a
specific chemistry model is referred by this key.
e.g.
CH4_autoignition
Homogenous Gas
Phase Reactions:
Chemistry
The file name of the chemistry set has to be

specified here. The file has to be saved either
in the Case or in the Project directory. More info
about the format of such a chemistry input file can
be found in Appendix Homogenous Gas Phase
page [179]
Reactions - Input data
.
e.g.
CH4_ignit.txt
The Restart Control section allows a restart file to be written during a simulation and/or a
simulation to be restarted from an existing restart file:
Typical Values
Restart Simulation YES:
Choose this option in order to run a restart
simulation. This requires a valid restart file to be
available.
NO:
183
This is the standard mode for simulations.
Write Restart File
Enable this option in order to write a restart file

during the simulation:
After Termination:
A restart file is written after the simulation has
been terminated by the user or due to a solver
error (e.g. convergence error).
After ... Time Steps:
Two restart files are written in turn every ... time
steps.
In the Solver Options section general solver settings can be set:

Typical Values
Enable HighRobustness
Option
This option can lead to better performance

especially in the simulation of numerically
challenging models which show for example
instability.
Tolerance
Specify a factor in order to refine the default solver 0.1-100
Refinement Factor tolerances. Values > 1 lead to smaller tolerances
(-)
(more strict solver iteration abort criteria), and
values < 1 lead to higher tolerances.
Disable Result
Writing
Choose this option in order to disable results

collection and writing of gid files.
5.1.1.2. User Defined Parameters

These can be used in order to supply the boost calculation kernel with additional input
information. To do so, a Parameter Key and a corresponding Value may be specified. In this
chapter, some user-defined parameters specific to BOOST Aftertreatment will be treated. For
additional information about this feature please contact boost@avl.com.
184
Parameter Key
Value
Description
ATM_AMEND_INPUT_TABLES
NO
Do not amend input tables which are

missing a value at the simulation start time
with a copy of the first given value, i.e.
switch back to the old default behavior
(default: YES, i.e. do take the first given
value to be valid at the simulation start time
in case its time is past the simulation start
time; the new default behavior is useful
when employing raw sensor data, which
may be missing a value at t=0 s, which is
usually the simulation's start time).
ATM_RUNNING_AVERAGE
<# points>
Apply a running (moving) average to the

input boundary tables using a window size
of <# points> (> 1). For details and options,
page [186]
see Running Average
ATM_PeriodicTimeSteps
YES
Interpret user-defined variable time step

page
table as periodic data, see Time Step
[182]
.
Example
The following figure shows the input of optional parameters. This page allows to specify model
page [14]
parameters in a general way. As shown, two values (see Eq.29
) for the friction model of the
catalyst are specified. If no optional parameter is set, the simulation uses its default settings.
Figure 55. User Defined Parameters
5.1.2. Boundary Conditions

In order to run an aftertreatment simulation in analysis-mode, aftertreatment boundary conditions
(symbol
) at the inlet and at the outlet of the element have to be defined. At the inlet a mass
flux and at the outlet a pressure has to be defined. In order to change the flow direction, negative
mass fluxes at the inlet can be set. If no detailed information about the outlet conditions are given
then the Adiabatic Backflow conditions can be chosen where no temperature and species
mass fraction gradients are assumed. All boundary conditions either can be defined as constant
values, or as tables where the boundary value changes as function of the time.
Click on
to define data in tables. Data can be entered directly in all input tables. If data is
stored to a file it can be reloaded by providing the filename and path. The species composition
can be defined as mass or mole fractions.
At the inlet the following data is required:
Typical Values
and Ranges
Temperature
Determines the temperature of the gas flux

entering the aftertreatment element.
Inlet Flow
Specification
Determine unit of inlet flow:

Mass Flux
Volume Flow
Mass Flux
Determines the mass entering the aftertreatment

element. Negative values cause a change of the
flow direction.
Volume Flow
Determines the gas volume entering the

aftertreatment element. Negative values cause a
change of the flow direction.
Gas Mass/Mole
Fractions
Determines the mass or mole fractions of all the

0-1 (kg i /kggas)
gas species defined. The sum of all mass fractions
has to be '1'.
Solid Mass
Fractions
Determines the mass flux of the solid species as

a fraction of the gas mass flux. Soot, for example,
300-1500 (K)
0 (kg/s)
depends on the
catalyst size
0-1 (kgs/kggas)
185
is required for the simulation of particulate filter
loading.
Engine A/F Ratio
The optional input of an inlet engine A/F ratio

allows the calculation of selected emissions. For
the following species the inlet gas fractions can
be calculated from the given A/F ratio: CO2, H2O,
O2 and N2. In addition, a species from the gas
composition needs to be selected to which the
correction of sum of fractions is applied.
Note: Any value of one of the selected species is
overruled by the calculated emissions.
Note: A reference fuel needs to be specified in
Simulation Control Aftertreatment Analysis (cf.
page [181]
section Run Information
).
If the Adiabatic backflow toggle switch is selected, only the outlet pressure is required:
Typical Values
and Ranges
Pressure
Determines the pressure at the outlet of the

aftertreatment element. In the case of negative
flow directions this pressure has to be larger than
the pressure loss of the element.
1-5 (bar)
If the Adiabatic backflow toggle switch is deselected (user-defined), the following data is
required in addition to Pressure:
Typical Values
and Ranges
Temperature
Determines the temperature of the gas flux

entering the aftertreatment element in the case of
a reversed flow direction.
300-1500 (K)
Gas Mass/Mole
Fractions
Determines the mass or mole fractions of all the

0-1 (kg i /kggas)
gas species defined in the case of reversed flow
conditions. The sum of all mass fractions has to be
1.
Solid Mass
Fractions
Determines the mass flux of the solid species as

a fraction of the gas mass flux. This data is only
required for particulate filter simulation in the case
of a changed flow direction.
0-1 (kgs/kggas)
5.1.2.1. Running Average

The data in the boundary input tables may be smoothed applying a running (moving) average
method. This may improve solver stability in case of noisy input data.
Generally speaking, the smoothed y values are calculated as a mean of the n y values inside
the averaging window to be applied, and are centered between the first and the last time value
of that averaging window. Since centering the time values would move the first and last given
data point forward and backward in time, respectively, these end values are amended by default
using the original first and last data points (this behavior may be turned off, although it is not
recommended).
Multiple averaging passes may be applied. Furthermore, the window size may be reduced by a
given factor, in each subsequent pass.
186
Currently, this can be achieved by employing a user-defined parameter
ATM_RUNNING_AVERAGE. The parameter has several options to control the smoothing
procedure which are described in the following table.
Parameter Key
Value
Description
ATM_RUNNING_AVERAGE
<# points>
Apply a running (moving) average to the

input boundary tables using a window size
of <# points>. The method is only applied if
<# points> is at least two.
PASSES
<# passes>
Number of sequential averaging passes

(default: 1, i.e. one pass).
FACTOR
<factor>
Factor by which to divide the averaging

window in each subsequent pass (default:
1.0, i.e. do not change the window size in
subsequent passes).
AMEND
NO
Do not amend the start and end points

using the original data points (default: YES,
i.e. do amend the end points).
NO
Turn off the running average method

selectively for the given input table, where:
PRESSURE: pressure (outlet boundary)
TEMP: temperature
MFRAC: species mass/mole fractions
SFRAC: solid mass fraction
INFLOW: mass/volume flux
<PRESSURE|TEMP|MFRAC|
SFRAC|INFLOW>
Example:
The User Defined Parameters table:
Parameter Key
Value
ATM_RUNNING_AVERAGE
40
PASSES
FACTOR
1.3371
MFRAC
NO
PRESSURE
NO
would apply a three-pass running average with window sizes of 40, 30, and 22 points to all input
tables, except for the species mass/mole fractions and the pressure tables, and amend the end
points afterwards.
Giving e.g. ATM_RUNNING_AVERAGE 20 as the only parameter would apply a one-pass
running average with an averaging window of 20 points.
5.1.3. Catalyst
The specification of the catalyst (
) comprises data of its geometry, its fluid and
thermodynamic behavior and the conversion reactions taking place. This input data is discussed
in the following sub-sections:
187
5.1.3.1. General
In order to simulate the chemical processes in the catalyst - either heterogeneous or
homogeneous reactions - the switch Chemical Reactions needs to be activated. As a
consequence the input pages to define the required input for the single-channel converter model
are activated as well.
If deactivated, no chemical reactions can be modeled and default values will be considered for
the numerical and physical properties for the single-channel converter model.
Furthermore the basic geometry has to be defined by the following data:
Typical Values
and Ranges
3
Monolith Volume
Determines the volume of the monolith,

comprising both, the volume of the gas phase
and the solid substrate.
1-10 (dm )
Length of Monolith
Determines the length of the monolith.
0.1-0.5 (m)
Inlet Collector
Volume
Determines the volume of the inlet cone.

This information is only required for the Cycle
Simulation task.
1 (dm )
Outlet Collector
Volume
Determines the volume of the inlet cone.

This information is only required for the Cycle
Simulation task.
1 (dm )
Couple to upstream
element
Select to thermally couple the catalyst to an

upstream element via wall heat conduction (see
page [75]
Thermal Coupling
for details).
Consider Air
Gap between the
Substrates
When deselected, thermal coupling to an

upstream element's substrate (e.g. another
catalyst or a particulate filter) is active. Select
to suppress this thermal coupling (see Thermal
page [76]
Coupling (Substrates)
for details).
Note: Relevant only when Couple to

upstream element is active.
5.1.3.2. Initialization
The monolith (solid phase) initial temperature can be defined by the user:
Typical Values
and Ranges
Initial Solid
Temperature
Determines the initial temperature of the solid

substrate as constant or as a function of the
catalyst length.
273-1000 (K)
5.1.3.3. Type Specification

The cell structure of the monolith can either be defined assuming Squared Cell Catalysts in a
simplified way or within any geometrical assumptions for General Catalysts.
If Square Cell Catalyst is selected, the following input data has to be defined:
Typical Values
and Ranges
188
2
Cell density (CPSI)
Determines the type of monolith using the

2
number of channels per in .
100-900 (1/in )
Wall Thickness
Determines the thickness of the monolith's

walls.
0.006-0.015 (in)
If General Catalyst is selected, the following input data has to be defined:

Typical Values
and Ranges
Open Frontal Area
(OFA)

fraction) of monolith.
0.50-0.75 (-)
Hydraulic
Diameter
(Hydraulic Area)
Determines the hydraulic unit (diameter or area) of

the monolith channels.
0.001-0.005 (m)
5.1.3.4. Friction
The friction of the catalytic converter model can either be specified by Target Pressure Drop or
by a friction Coefficient. If the catalyst is simulated in the aftertreatment analysis mode, only the
specification of a friction coefficient can be used. For a standard BOOST cycle simulation both
input variants can be used.
If Target Pressure Drop is selected, the following data is required:
Typical Values
and Ranges
Inlet Mass Flow
Determines the inlet mass flow, as reference value 0 (kg/s)

for the evaluation of a friction coefficient.
depends on the
catalyst size
Inlet Temperature
Determines the inlet temperature, as reference

value for the evaluation of a friction coefficient.
300 (K)
Inlet Pressure
Determines the inlet pressure, as reference value

for the evaluation of a friction coefficient.
1 (bar)
Target Pressure
Drop
Determines the pressure drop of the element as

basis for the evaluation of a friction coefficient.
0.003 (bar)
For more detailed information about the input variant Pressure Drop refer to the BOOST Users
Guide.
If Coefficient is selected, the following input data is required:
Typical Values
and Ranges
Laminar
Coefficient a
Determines a laminar friction coefficient according

page [14]
to Eq.29
.
64 (-)
Laminar
Coefficient b
Determines a laminar friction coefficient according

page [14]
to Eq.29
.
-1 (-)
Turbulent (Friction Determines a turbulent friction coefficient. The

Coefficient)
friction coefficient can be specified as constant or
0.01-0.04 (-)
table value
(see typical values below). The
latter value is defined as a function of the monolith
length.
189
Friction Multiplier
Channel Shape
Determines a dimensionless factor that considers 0.04-1 (-)

the influence of the channel shape in the case of
laminar flow. The multiplier either can be chosen
for different channel geometries (see section
BOOST Balance Equations, Single Channel Model
page [13]
) or setup completely freely.
5.1.3.5. Discretization
The required input of the discretization does not concern the physical situation of the catalyst, but
is required in order to setup and 'tune' its numerical model.
Typical Values
and Ranges
Model Dimension
Determines the dimension of the catalyst model.

Here either 1D or 2D can be set. Note that for
adiabatic radial heat loss conditions 2D models are
page [191]
reduced to 1D (refer to section Heat Loss
).
1D/2D
Axial Direction
Number of Grid Point:

Determines the number of calculation cells in axial
direction.
Grid Shape Factor:
Determines the allocation of the axial grid points.
Values below 1 produce a grid which gets more
dense toward the boundaries (according to a
geometrical series), whereas values greater than 1
increase the grid density toward the middle of the
catalyst.
10-100 (-)
0.8 (-)
If a 2D simulation is chosen, the following data should be set in addition to the radial direction:
Typical Values
and Ranges
Radial Direction
Number of Channels:
2-7(-)
Determines the number of channels located in radial
direction
0.5 (-)
Grid Shape Factor:
Determines the allocation of the radial channels.
Values below 1 produce a grid along the radius
which is more dense toward the center and the shell
of the catalyst (according to a geometrical series),
whereas values greater than 1 yield a grid which is
more dense in the middle of the radius.
5.1.3.6. Catalyst Physical Properties

Physical properties of the catalyst's solid phase are required in order to model the thermal
behavior of the converter.
Typical Values
and Ranges
Density
190
Determines the bulk density of the monolith material 400-2000 (kg/m )

Thermal
Conductivity
Determines the thermal conductivity of the monolith 0.1-50 (W/(mK))

material (= bulk solid material considering the
volume in the pores). This property can specified as
constant value or as a function of temperature.
Specific Heat
Determines the specific heat of the monolith

500-2000 (J/
material (= bulk solid material considering the
(kgK))
volume in the pores). This property can specified as
constant value or as a function of temperature.
Anisotropic
Conduction Factor temperature equation normal to axial direction. A
This value is only needed for 2D simulations.
0-10 (-)
Heat Transfer
Model
Determines different approaches for calculating

the heat transfer through the boundary layer (see
page [28]
Section Transfer Coefficients
). If 'Constant'
is chosen, a heat transfer coefficient needs to be
specified.
Sieder-Tate
(default)
Heat Transfer
Coefficient
Determines a constant heat transfer coefficient

through the boundary layer.
5-500 (W/m2)
Heat Transfer
Multiplier
Specify a factor by which the heat transfer is scaled. 0.1-10

(-)
Mass Transfer
Model
Determines different approaches for calculating

the mass transfer through the boundary layer (see
page [28]
Section Transfer Coefficients
). If 'Constant'
is chosen, a mass transfer coefficient needs to be
specified.
Sieder-Tate
(default)
Mass Transfer
Coefficient
Determines a constant mass transfer coefficient

through the boundary layer.
0.01-0.1 (kg/
(m2s))
Mass Transfer
Multiplier
Specify a factor by which the mass transfer is

0.01-10
scaled. Possible input is 'Constant' (mass transfer
(-)
of every species is scaled in the same way) or
'Table' (mass transfer of selected species is scaled).
Catalysts whose substrates are axially structured in a way that there is heat- and mass-transfer
between channels, can be modeled using the options from the Catalyst Segmentation section:
Typical Values
and Ranges
Repeat Turbulent
Inlet Region
Enable this option in order to consider recurrent

turbulent inlet regions along the catalyst's axial
direction.
Repeating Length
Specify a length at which the turbulent inlet region is 0.001-0.1 (m)

repeated.
5.1.3.7. Heat Loss

In the current model, Adiabatic Simulation can be chosen, or the radial heat transfer to
the environment can be either specified in a simplified model or by using a multi-layered wall
model. In the case of a simplified model the required input data must be specified as shown
191
in the following figure. More detailed information on how the radial heat transfer is modeled
page [19]
can be found in Section Boundary Conditions
. In the second case, where the canning
and insulation can be modeled in detail by specifying individual wall layers, Variable Wall
Temperature needs to be enabled and the required input data can be provided on the related
sub-page. Detailed information on the multi-layered wall model can be found in sectionMultipage [65]
Layered Wall Model
.
Figure 56. Heat Loss - Specification of Radial Heat Transfer Conditions

Typical Values
and Ranges
192
Variable Wall
Temperature
Enables the specification of a multi-layer wall

model around the monolith and disables the input
for the simplified heat-loss-to-ambient model
below.
External Heat
Transfer Coefficient
Determines the heat transfer between the

shell and the environment. This property can
be defined as constant or as function of the
simulation time.
10-100 (W/(m K))
Thickness, Shell
Determines the thickness of the shell.
0-5 (mm)
Thickness,
Insulation
Determines the thickness of the insulation mat.
0-30 (mm)
Thermal
Conductivity, Shell
Determines the thermal conductivity of the shell.
10-100 (W/(mK))
Thermal
Conductivity,
Insulation
Determines the thermal conductivity of the

insulation mat.
0.01-0.1 (W/(mK))
Environment
Temperature
Determines the temperature of the environment.

This property can be defined as constant or as
function of the simulation time.
This (i.e. the temperature of the medium
surrounding the catalyst) may be specified
as a function of time. The temperature profile
is considered to be periodic if not the entire
integration time is covered by the input data.
298-350 (K)
5.1.3.7.1. Variable Wall Temperature
Typical Values
and Ranges
Solid Material
Table
Add a solid wall layer by clicking on Insert.
Solid Material
Determines a solid material for a given wall layer.

Click in the input field and select a material from the
selection field.
The properties of the solid material can be specified
in the pull-down menu <Model | Solid Materials>.
The first line in the table represents the innermost
wall layer and the last line the outermost wall layer.
Layer Thickness
Determines the thickness of each individual wall

layer.
No. of Grid Points
Determines the numerical discretization of each wall 3-10 (-)

layer in radial direction.
Ambient
Temperature
Determines the temperature of the ambient. This

value is a constant or a function of simulation time.
Radiation Sink
Temperature
Determines the temperature used for the evaluation 273-1000 (K)

of radiative heat transfer. This value is a constant or
a function of simulation time.
Convection Model
Enables the application of a convection model for

the external heat transfer from the outer wall layer
surface to the ambient.
Convection
Coefficient
Enables the application of a convection coefficient

for the external heat transfer from the outer wall
layer surface to the ambient.
Coolant
Determines a fluid which is assumed to flow around

the outer wall layer. Fluid properties of air and water
are available.
Characteristic
Determines the velocity of the coolant flowing
Velocity of Coolant around the outer wall layer. A cross-flow regime is
assumed.
Convection
Coefficient
0.1-30 (mm)
273-1000 (K)
0.1-30 (m/s)
Determines a convective heat transfer coefficient for 7-100 (W/(m K))

the external heat transfer. This value is constant or a
function of simulation time.
5.1.3.8. Washcoat
At "Washcoat" the physical properties of the washcoat material, as well as the reaction
mechanism and mass transfer models are specified.
Two different approaches are available to model heterogeneous reactions in the catalyst's
washcoat:
In the Surface Reaction Model approach, the mass transfer, i.e. pore diffusion, through the
washcoat layer(s) is neglected. In the Washcoat Layer (WCL) Model approach, pore diffusion is
taken into account. Therefore, every washcoat layer is discretized in the direction perpendicular
to the catalyst solid surface, resulting in a 1D+1D simulation model. The Surface Reaction
Model approach is equivalent to the WCL Model approach with only one washcoat layer of one
computational cell.
193
A single Catalyst can consider either the Surface Reaction Model or the WCL Model; they cannot
be mixed.
Surface Reaction Model
The necessary input for the Surface Reaction Model is the thickness of the washcoat, as well
as the reaction mechanism describing the chemical behavior of the converter. The set-up of the
page [197]
Conversion Reactions is located in the first reaction branch My_Reaction
.
The input of Washcoat Layer Thickness can be done directly in the Catalyst component mask,
by selecting "Washcoat Layer Thickness" or it can be taken from an AUCI Catalytic Reaction
Mechanism. Details on making use of washcoat properties from custom models can be found in
page [221]
the related section Washcoat Properties from AUCI Custom Models
.
Typical Values
and Ranges
Washcoat Thickness
Washcoat Thickness
(direct GUI input)
Specify the thickness of the washcoat.
>0-0.003 (m)
From AUCI Catalytic Indicate that the thickness of the washcoat

Reaction Mechanism shall be taken from an AUCI custom kinetic
page [197]
model loaded at subnode My_Reaction
.
Additionally specify from which custom model it
shall be taken by typing its row index in the User
Defined Reactions table.
Extruded Catalyst
The entire converter is modeled as an extruded

catalyst. The washcoat thickness is calculated out
page
of the input from subnode Type Specification
[188]
.
Tip: An example for extruded catalyst
modeling can be found in the related
section in the BOOST Aftertreatment
Application Examples Guide.
The washcoat thickness is used in the calculation of the hydraulic diameter in case of a "Square
Cell Catalyst" and the fraction of solid substrate in the overall converter volume in case of a
page [188]
"General Catalyst" (cf. Type Specification
).
Washcoat Layer (WCL) Model
In the WCL Model an arbitrary number of washcoat layers can be defined. This is done in the
related table of washcoat layers that is editable as soon as the WCL model has been selected.
For each washcoat layer a separate row is added to the table. The required input for the
simulation is done on related subnodes: For each washcoat layer the following subnodes are
created:
1. My_Layer page [195]: Specify the physical properties of the washcoat material and input
required for the numerical simulation model.
2. My_Reaction page [197]: Specify the reaction mechanism taking place in the related washcoat
layer.
3. My_Transport page [219]: Specify the pore diffusion model that describes the mass transfer
within the washcoat layer.
194
Tip: The labels of these subnodes may be changed within the table listing all washcoat
layers; for example "My_Layer" at washcoat layer #1 could be renamed to "Top_Layer":
Simply double-click the related input field and enter a new label.
5.1.3.8.1. Washcoat Layer Specification
At "My_Layer" physical properties of the washcoat layer as well as numerical simulation model
input is given.
Below, the required input for single washcoat layer (WCL) is described. Some of the WCL
properties may either be typed-in directly at this input pages or an AUCI custom model may
be indicated as source. Details on this treatment are given in the related section Washcoat
page [221]
Properties from AUCI Custom Models
.
Dimension
For each washcoat layer its thickness needs to be indicated. Note that the washcoat layer
thickness needs to be greater than zero. The following input possibilities are available:
Typical Values
and Ranges
Washcoat Layer Thickness
Washcoat Layer
Thickness
(direct GUI input)
Specify the thickness of the washcoat layer.
>0-0.003 (m)
From AUCI Catalytic Indicate that the thickness of the washcoat layer
Reaction Mechanism shall be taken from an AUCI custom kinetic
page [197]
model loaded at the related My_Reaction
subnode for this WCL. Additionally specify from
which custom model it shall be taken by typing its
row index in the User Defined Reactions table.
From AUCI Transfer
Model
Indicate that the thickness of the washcoat

layer shall be taken from an AUCI custom
pore diffusion model loaded at the related
page [219]
My_Transport
subnode for this WCL.
Extruded Catalyst
The entire converter is modeled as an extruded

catalyst. The washcoat thickness is calculated out
page
of the input from subnode Type Specification
[188]
.
Note: In order to use this option in the
Washcoat Layer Model there is only a
single washcoat layer allowed in the
catalyst.
Tip: An example for extruded catalyst
modeling can be found in the related
section in the BOOST Aftertreatment
Application Examples Guide.
195
Reference for Chemistry Data
Optionally, reference data can be provided to specify the ratio of washcoat layer volume to
converter volume of the particular catalyst for which the kinetic parameters have been calibrated.
page [23]
More details on this topic can be found in the related section Reference for Chemistry Data
.
Typical Values
and Ranges
Specify a Reference
WCL Volume
Select this option to type-in the reference

washcoat layer volume.
>0-0.01 (-)
Discretization
The following input is required for the computational model.
Typical Values
and Ranges
Number of Grid
Points
Specify the number of computational cells of

each washcoat layer.
1-10 (-)
Washcoat Physical Properties

The following physical properties of the washcoat layer material can be specified.
Typical Values
and Ranges
Washcoat Bulk Density
WCL Bulk Density
(direct GUI input)
Specify the density of the washcoat layer

material.
400-2000 (kg/m )
From AUCI Catalytic Indicate that the bulk density of the washcoat
Reaction Mechanism layer material shall be taken from an AUCI
custom kinetic model loaded at the related
page [197]
My_Reaction
Additionally specify from which custom model it
shall be taken by typing its row index in the User
Defined Reactions table.
Washcoat Porosity
WCL Porosity
(direct GUI input)
Specify the porosity of the washcoat layer

material.
From AUCI Catalytic Indicate that the porosity of the washcoat layer
Reaction Mechanism material shall be taken from an AUCI custom
kinetic model loaded at the related My_Reaction
page [197]
subnode for this WCL. Additionally
specify from which custom model it shall be
taken by typing its row index in the User Defined
Reactions table.
From AUCI Transfer
Model
196
Indicate that the porosity of the washcoat layer

material shall be taken from an AUCI custom
pore diffusion model loaded at the related
page [219]
My_Transport
0-1 (-)
5.1.3.8.2. Reaction Model (Conversion Reactions)
At "My_Reaction" several different reaction models are available. Either no reactions are taken
into account, pre-defined or custom kinetic models are chosen or the application of map based
conversion is possible.
Pre-Defined Kinetic Models
The pre-defined reaction models use global kinetic approaches given by Langmuir Hinshelwood
equations and also transient mechanisms where adsorption and desorption steps are explicitly
taken into account. All reaction models are supplied with default values for the individual kinetic
parameters. The user can use the kinetic model and adjust all kinetic parameters.
Note: The suggested reaction parameters have been successfully applied to several
validation simulations, but they may have to be adjusted for use in other types of
catalysts. In this case it is recommended to apply the pre-defined reaction model and to
supply it with adequate reaction parameters.
The following pre-defined reaction models are available:
Diesel Oxidation Catalyst (DOC)
This model is dedicated for DOCs comprising the three major oxidation reactions of CO, HC
and NO.
Three Way Catalyst (TWC)
This model is a dedicated TWC model comprising seven conversion reactions and surface
storage reactions on cerium, rhodium and barium. By selecting specific reactions and
adapting the related kinetic parameters, this model also can be applied to other catalysts
such as DOCs.
Selective Catalytic Reduction (SCR), Steady Kinetics
This model comprises seven reaction rates which can be enabled/disabled individually
for three different reaction sections in the catalyst. The SCR rates use Eley-Rideal
mechanisms, thus it assumes steady-state conditions for the reaction steps of adsorption,
catalytic reaction and desorption.
Selective Catalytic Reduction (SCR), Transient Kinetics
This model comprises nine reactions that can be enabled/disabled individually for three
different reaction sections in the catalyst. The transient effect of ad-/desorption is explicitly
taken into account.
Lean NOx Trap
This model comprises ten conversion reactions and surface storage on cerium.
Furthermore, it offers two approaches of storing nitric oxides: an ash core model approach,
developed by ICVT Stuttgart, and a surface storage approach.
Detailed information about the individual reaction mechanisms is given in section Kinetic Models
page [77]
.
Custom Kinetic Models
In addition to providing the above pre-defined reaction mechanism custom kinetic models can be
simulated as well. For that two interfaces are available:
User Defined Reactions (Without Archive)
Here, a custom kinetic model programmed in the FORTRAN file mod_userdef_cat.f90
can be activated. For details on using this approach of custom kinetic models contact the
BOOST Support.
Restriction: This type of custom kinetic model cannot be combined with any other
kinetic model in the same surface or washcoat layer model.
Note: This type of custom kinetic model is deprecated. It is recommended to use
"User Defined Reactions" and AUCI for designing custom models.
197
User Defined Reactions
Using this option custom kinetic models designed in AUCI Catalytic Reaction Mechanism
can be activated. Details in AUCI can be found in the related documentation.
This type of custom kinetic model can be combined with the pre-defined models in the same
surface or washcoat layer model.
Map Based Conversion
As an alternative to kinetic models in the catalyst, its conversion can also be modeled by
providing maps that comprise the species conversion as a function of different parameters (e.g.
temperature, space velocity), that are to be detailed at the related sub-page.
In addition to these conversion maps it is also possible to use control elements to define
conversion dependencies and to actuate a species' conversion.
Restriction: None of the kinetic models can be combined with Map Based Conversion.
Further input
Typical Values
and Ranges
Effective Catalyst
Loading
This dimensionless value is a measure for

> 0 [-]
the content of precious group metals (PGM)
in the washcoat. It is used as a multiplier to all
conversion reactions that are related to PGM.
Hence one can model
different PGM loading in the washcoat,
by increasing or decreasing the effective
catalyst loading relative to a base set of
kinetic parameter, assuming that the impact
of loading can be linearly covered in the
frequency factors,
aging or poising by choosing a value smaller
1.0.
Note: Reactions involving surface site
species (type "Storage") are not affected
by this multiplier.
Tolerate Undefined
Species
198
Each reaction requires the educts and products,

and optionally those species that are being
used in the rate formulation (e.g. as inhibitors),
to be present in the Gas Composition (cf. Run
page [181]
Information
).
Hence, if a required species is missing the solver
will stop indicating to add that species to the Gas
Composition.
By checking this switch it is possible to continue
the simulation without having all species required
by the reaction mechanism available in the gas
composition.
Attention: If species required by
the stoichiometry as products are
being omitted, mass conservation is
broken and simulation results may be
considered with care.
5.1.3.8.2.1. Diesel Oxidation Catalyst (DOC)

This reaction model offers a set of three oxidation reactions. The rate equation and a set of
page [77]
More detailed information about this model is given in section DOC Catalyst Reactions
.
R1: CO Oxidation

R2: C3H6 Oxidation
R3: NO Oxidation
K1 - K5

mechanism.
E1 - E5

mechanism.

accepted in the literature for the oxidation of propane as
representative of hydro carbons.
K1 - K5

mechanism.
E1 - E5

mechanism.

are available.
Approach 1
199
Approach 2

mechanism.

mechanism.

mechanism.
5.1.3.8.2.2. Three Way Catalyst (TWC)

This reaction model offers a set of nine conversion reactions and surface storage mechanisms
at three different surface sites. The rate equation and a set of default values of all kinetic
page [78]
.
boxes. When enabled, several sub-pages for the detailed specification of the reaction parameters
become enabled.
R1: CO Oxidation
R2: C3H6 Oxidation
200

K1 - K5

mechanism.
E1 - E5

mechanism.

accepted in the literature for the oxidation of propene as
representative of hydrocarbons.
R3: CO-NO Redox

Reaction
R4: H2 Oxidation
R5: NO Oxidation
K1 - K5

mechanism.
E1 - E5

mechanism.



reaction order of carbon monoxide (n) in the
pre-defined reaction approach. There are two
possibilities, either a constant value for n (activate
Reaction Order and specify n), or the evaluation
of the Shift Function (activate Shift Function and
specify o).
K1 - K2
Determine the frequency factors used in the predefined conversion mechanism.
E1 - E2


accepted in the literature for the oxidation of hydrogen.
K1 - K5

mechanism.
E1 - E5

mechanism.

are available.
201
Approach 1
Approach 2
R6: CO-H20 Shift
R7: C3H8 Oxidation

mechanism.

mechanism.

mechanism.

enthalpy.
K1 - K5

mechanism.
E1 - E5

mechanism.

accepted in the literature for the oxidation of propane.
K1 - K5
202

mechanism.
E1 - E5
R8: C3H6-H20 Shift
R9: C3H8-H20 Shift
R10-R13: Ce Storage

mechanism.

accepted in the literature for water gas shift reactions. Its
enthalpy.
K1 - K5

mechanism.
E1 - E5

mechanism.

enthalpy.
K1 - K5

mechanism.
E1 - E5

mechanism.
Under lean conditions cerium is oxidized by O2 and under rich

conditions cerium is reduced by CO, C3H6 and C3H8. All rates
are of first order with respect to the participating gas and solid
phase components. All reaction constants are evaluated using
Arrhenius' law.
R10
R11
203
R12
R13
R14-R19: Rh Storage
Cerium
Storage
Capacity

Initial
Surface
Coverage
fraction of
CeO2

solid surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
CeO2

fraction of CeO2 at the solid surface. This property
can be specified as a constant value or as a
Range: 0-1 (-)
K1 - K4
Determines the frequency factors used in the predefined ad-/desorption mechanisms .
E1 - E4
Determines activation temperatures used in the

pre- ad-/desorption mechanisms .
Under lean conditions rhodium is oxidized by O2 or NO and under

rich conditions rhodium is reduced by CO, H2, C3H6 and C3H8.
All rates are of first order with respect to the participating gas and
solid phase components. All reaction constants are evaluated
R14
R15
R16
R17
R18
204
R19
R20-R21: Ba Storage
Rhodium
Storage
Capacity

can be stored on the rhodium surface site.
Initial
Surface
Coverage
fraction of
RhO
Determines the coverage fraction of at the solid

surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
RhO

fraction of at the solid surface. This property can
temperature.
Range: 0-1 (-)
K1 - K6
E1 - E6

mechanisms.

reaction constants are evaluated using Arrhenius' law.
R20
R21
Barium
Storage
Capacity

Initial
Surface
Coverage
fraction of
Ba(NO3)2

the solid surface.
Range: 0-1 (-)
Max
Surface
Coverage

205
fraction of
Ba(NO3)2
Range: 0-1 (-)
K1 - K2
E1 - E2

Metal
Storage
Capacity
Determines the maximum amount of C3H6 that

can be stored on the metallic surface site.
Initial
Surface
Coverage
fraction of
C3H6
Determines the coverage fraction of C3H6 at the

solid surface.
Range: 0-1 (-)
Max
Surface
Coverage
fraction of
C3H6

fraction of C3H6 at the solid surface. This property
temperature.
Range: 0-1 (-)
K1 - K2
Determine the frequency factors used in the predefined sorption-equilibrium and ad/desorption
mechanisms.
E1 - E2

mechanisms.
R22: HC Storage
5.1.3.8.2.3. Selective Catalytic Reduction (HSO SCR), Steady Kinetics

This reaction model offers a set of seven conversion reactions that are typically used in SCR
The name HSO is related to a typical SCR system where three different sections for Hydrolysis,
SCR and Oxidation are used in one converter. If only one section is considered, the lengths of
the two others sections can be simply set to zero. The model uses steady-state approaches for
all SCR reactions as given by the Eley-Rideal mechanism. For the hydrolysis and all oxidation
reactions also steady-state power-law reactions are applied. The rate equation and a set of
More detailed information about this model is given in Section HSO-SCR Catalyst Reactions,
page [81]
Steady-State Approach
.
The rate is assumed to be of first order with respect to both water vapor and isocyanic acid. The
Length of Section 1
Length of Section 2
206

calculated by 1-Length_1-Length_2. If only one section is needed,
set the length of section 1 to '1' and section 2 to '0'.
Range: 0-1 (-)
R1: HNCO Hydrolysis
R2: NO Reduction
R3: NOx Reduction
R4: NO2 Reduction
The Eley-Rideal kinetic approach is commonly accepted in

the literature for the selective reduction of nitric monoxide with
ammonia.
law.


with ammonia.
law.
K1 - K2
E1 - E2


with ammonia.
law.
K1 - K2
E1 - E2


with ammonia.
law.
207
R5: NH3 Oxidation 1
R6: NH3 Oxidation 2
R7: NO Oxidation
K1 - K2
E1 - E2






are available.
Each reaction constant is evaluated using Arrhenius' law. The
Approach 1
Approach 2
208

mechanism.

mechanism.
A

mechanism.
5.1.3.8.2.4. Selective Catalytic Reduction (HSO SCR), Transient Kinetics

This reaction model offers a set of nine conversion reactions that are typically used in SCR
The name HSO is related to a typical SCR system where three different section for Hydrolysis,
SCR, and Oxidation are used in one converter. If only one section is considered, the lengths
of the two other sections simply can be set to zero. The model uses steady-state approaches
for the hydrolysis, one of the ammonia and one of the nitric monoxide oxidation reactions. For
the SCR reactions explicit ad-/desorption steps of ammonia at the solid surface are taken into
account. The rate equation and a set of default values of all kinetic parameters are given. The
user can adjust all kinetic parameters. More detailed information about this model is given in
page [83]
Section HSO-SCR Catalyst Reactions, Transient Approach
.
Length of Section 1
Length of Section 2

calculated by 1-Length_1-Length_2. If only one section is needed
set the length of section 1 to '1' and of section 2 to '0'.
Range: 0-1 (-)
R1: HNCO Hydrolysis
R2-R3: NH3 Adsoprtion,

Desorption
The rate is assumed to be of first order with respect to both vapor

and isocyanic acid. The reaction constant is evaluated using
Arrhenius' law.
Determines the frequency factors used in the predefined power law mechanism.

The adsorption rate is of first order with respect to ammonia in

the gas phase and also proportional to the free site fraction at
the surface. The desorption rate is proportional to the amount of
ammonia stored at the surface.
For the desorption a surface coverage dependency is additionally
taken into account. Each reaction constant is evaluated using
Arrhenius' law.
R2
R3
209
NH3
Storage
Capacity

can be stored at the solid surface site.
Initial
Surface
Coverage
Fraction of
NH3

solid surface.
Range: 0-1 (-)
Coverage
Determines a surface coverage dependency in the
Dependency pre-defined ad/desorption mechanisms.
(epsilon)
Max
Surface
Coverage
Fraction of
NH3

temperature.
Range: 0-1 (-)
NH3
Determines the order of NH3 surface coverage
Surface
fraction in the adsorption rate formulation.
Coverage
Range: 0-2 (-)
Fraction
Dependency
m
R4: NO Reduction
R5: NOx Reduction
210
K1 - K2
Determines the frequency factors used in the predefined ad/desorption mechanisms.
E1 - E2

The reaction rate is of first order with respect to nitric monoxide in

Critical
Surface
Coverage)


The reaction rate is of first order with respect to nitric dioxide in

R6: NO2 Reduction
R7: NH3 Oxidation 1
R8: NH3 Oxidation 2
R9: NO Oxidation
Critical
Surface
Coverage)



Critical
Surface
Coverage)



Determines the frequency factor used in the predefined transient oxidation mechanism.

pre-defined transient oxidation.

Determines the frequency factor used in the predefined power-law oxidation mechanism.

pre-power-law transient oxidation.

are available.
Approach 1
211
Approach 2
Temperature Determines the temperature dependency used in

Dependency the pre-defined transient and reversible power-law
(A)
R10: NO2 Formation

E1

Determines the frequency factor used in the predefined power-law conversion mechanism.

pre-defined power-law conversion mechanism.
5.1.3.8.2.5. Lean NOx Trap (LNT)

This reaction model offers a set of ten conversion reactions, surface storage on cerium and
barium. The rate equations and a set of default values of all kinetic parameters are given. The
user can adjust all kinetic parameters.
R1: H2 Oxidation
K1 - K4

mechanism.
E1 - E4

mechanism.
Reaction
Order m

mechanism.
K1 - K4

mechanism.
mechanism.
R2: CO Oxidation
212
E1 - E4

mechanism.
Reaction
R3: C3H6 Oxidation
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Reaction
Determines the reaction order of oxygen and nitric
R4: NO Oxidation
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Kinetic
Determines a kinetic coefficient used in the
Coefficient f pre-defined Langmuir-Hinshelwood conversion
mechanism.
Reaction
R5: NO Reduction H2
K1

mechanism.
E1

mechanism.
213
R6: NO Reduction CO
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Reaction
Determines the reaction order of propene and nitric
R7: NO Reduction
C3H6
K1

mechanism.
E1

mechanism.
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
R8: NO2 Reduction CO
R9: NO2 Reduction

C3H6
214
Reaction
Order m

mechanism.
K1 - K4

mechanism.
mechanism.
E1 - E4

mechanism.
Ce Storage
Capacity

Initial
Surface
Coverage
Fraction of
CeO2

a constant value or as a function of the catalyst
length.
Range: 0-1 (-)
K1 - K2

E1 - E2

R10: Water Gas Shift

Reaction
R11: Surface Storage

on Cerium
Reaction
Determines the reaction order of oxygen stored on
Orders m, n, the surface and oxygen ratio at the surface in the
p, q
R12-R16: Surface
Storage on Barium
Carbonate
R12
R13
R14
R15
215
R16
BaCO3
Storage
Capacity
Determines the maximum amount of nitric oxides

that can be stored on the barium carbonate clusters
(rate approach 1) and barium carbonate surface
site (rate approach 2).
Initial
Surface
Coverage
Fraction of
Ba(NO3)2

the solid surface. This property can be specified
as a constant value or as a function of the catalyst
length.
Range: 0-1 (-)
Rate
approach 1
This activates the sophisticated ash core model

where the NO and NO2 molecules are stored as
Ba(NO3)2 in barium cluster particles. Additional
differential equations are solved to determine
mole fractions of all gas phase species on the
dimensionless ash core front position in the
barium cluster particles. The ash core front moves
from the outer radius ( =1) toward the center ( =0)
page [88]
of the cluster particle (see sketch in Fig. 36
Rate
approach 2
This activates the surface storage model where

the NO and NO2 molecules are stored as Ba(NO3)2
on the catalytic surface represented by the surface
coverage fraction ZBa(NO3)2.
K1 - K5

E1 - E5

Reaction
Determines the reaction order of Ba(NO3)2 in the
Orders m, n, pre-defined ad/desorption mechanism of Rate
p, q, r
approach 2.
R12-R16: Ash Core
Model
The ash core model is activated by Rate approach 1.

R12
R13
R14
216
R15
R16
Particle
Radius
Determines the radius RBa,p of the barium cluster

particle.
Typical Value: 5.0e-8 (m)
Min
Specific
Surface

area ap,min.
2 3
Typical Value: 48.4 (m /m )
Max
Specific
Surface

area ap,max.
2 3
Typical Value: 452637 (m /m )
Pore
Diffusion
Coefficient
Determines the diffusion coefficient DBa,p of

the barium cluster particle. This property can
temperature.
2
Typical Value: 2.672e-14 (m /s)
Scaling
The LNT model assumes that NOx desorption
Factor
(regeneration) takes place faster than NOx
During
adsorption (storage). This factor increases the pore
Regeneration diffusion coefficient during regeneration.
Typical Value: 10 (-)
5.1.3.8.2.6. User Defined Reactions (Without Archive)
This is an interface to load a custom kinetic from a custom kernel.
User-defined reaction mechanisms can be set by linking a user-routine. In this case the user can
supply his user-routine with parameters set in the GUI.
The two columns are:
The left column is designated for comments (BOOST interprets each entry as character)
The right column is used to specify input values (integer, double and character). It is the
user's responsibility to interpret these values in the correct way in his user-routine.
5.1.3.8.2.7. User Defined Reactions
This is an interface to load custom kinetic models developed using the AVL User Coding
Interface (AUCI).
Loading and maintaining an AUCI Catalytic Reaction Mechanism
In general an arbitrary number of AUCI Catalytic Reaction Mechanism models can be loaded. In
order to add or delete an AUCI model click Insert and Remove repsectively next to the table.
An AUCI model ("Archive") is stored in an ucp and uca file respectively, and the existing predefined kinetic models are available as ucp files in the installation.
An already loaded Archive can be enabled or disabled in the simulation by selecting Yes and
No respectively in the first column of the table.
The buttons below the table provide the following functions:
217
Button
Description
Select Archive
Opens a filebrowser to select an ucp or uca file.
Reload Archive
Reload the Archive from the selected row. In order to reset the
Model Parameters with the default values from the AUCI model
click "No" in the pop-up box "Keep current parameter values?".
Edit Archive
Launches AUCI Catalytic Reaction Mechanism graphical user

interface (GUI). If a row has been selected in the table the
AUCI model will be opened in that GUI.
Model Parameters
Interface to access the public model parameters from the

selected Archive.
In the pop-up window these parameters can be modified and
global/local parameters can be assigned to them for access in
the Parameter or Case Explorer.
Designing an AUCI Catalytic Reaction Mechanism

AUCI is a graphical user interface that supports designing custom kinetic models for catalysts
and filters as well as custom transfer models for heat and mass transfer as well as pore diffusion.
Please, refer to the related AUCI documentation for more details on using AUCI.
5.1.3.8.2.8. Map Based Conversion
This model comprises different input of conversion maps, where the user can specify the
conversion of selected species depending on several conditions like massflow, substrate
temperature and further more.
Species conversion maps can be added or removed by clicking the right mouse button on the
tree node Map Based Conversion.
Conversion Definition
Typical Values
and Ranges
Species
Enter the name of a General Species whose

conversion is specified for. If the species is
not contained in the Gas Composition then the
Conversion map is ignored.
Conversion
Select the conversion specification

Constant:
Enter a constant conversion value.
Table:
Specify the conversion as a function of one of the
Map:
Specify the conversion as a function of two of the
If Constant is selected, enter a value for constant
species conversion.
Table for Conversion of <Species>

218
Typical Values
and Ranges
Conversion
Dependency

available:
Inlet Massflow
Inlet GHSV
Conversion Table

Conversion Dependency.
Map for Conversion of <Species>

Typical Values
and Ranges
Conversion
Dependency 1
and Conversion
Dependency 2

available:
Inlet Massflow
Inlet GHSV
Conversion Map

Conversion Dependency 1 and Conversion
Dependency 2.
5.1.3.8.3. Transport Model

At "My_Transport" different pore diffusion models can be selected.
The transport model for the active washcoat layer model determines the calculation of the
diffusion coefficient Dk,eff for every species of the pore diffusion model (see section Transport
Models
page [21]
).
Note:
For specification of the transport model the Washcoat Layer (WCL) Model must be
active.
The transport model has to be specified for each washcoat layer separately. The following
models are available:
5.1.3.8.3.1. Constant Pore Diffusion
For this model constant diffusion coefficients are applied.
If Constant Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
Diffusion
Coefficients
Determines the effective diffusion coefficient

Dk,eff of every species in the washcoat layer.
10
-14
-5
-10 (m /s)
219
5.1.3.8.3.2. Effective Pore Diffusion
The effective diffusion coefficient is calculated with the free gas flow diffusion coefficient adapted
with the washcoat layer porosity and tortuosity. A scaling factor allows linear variation of the
calculated value for every species.
If Effective Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
Tortuosity

layer.
Diffusion Scaling
Factors

wcl
of the washcoat
1-5 (-)
0-100 (-)
5.1.3.8.3.3. Random Pore Diffusion

This model assumes that the washcoat features two distinct characteristic pore size diameters,
called macro- and micro-pores. The two macro and micro pore diffusion coefficients are
combined applying probabilistic and geometrical considerations.
If Random Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
Macropore Porosity

of the macro pores.
0-1 (-)
Micropore Porosity
The value of the micropore porosity is not

entered, but calculated out of the above
macropore porosity and the washcoat layer
page [196]
porosity specified at My_Layer
according
to
.
0-1 (-)
Macropore Diameter
Determines the mean diameter of the macro

pores.
10 -10 (m)
Micropore Diameter
Determines the mean diameter of the micro

pores.
10 -10 (m)
Diffusion Scaling
Factors

0-100 (-)
-8
-4
-9
-5
5.1.3.8.3.4. Parallel Pore Diffusion

The model combines the transport effects of the pure gas phase and Knudsen diffusion
assuming both transport effects are taking place in parallel.
If Parallel Pore Diffusion is selected, the following input data has to be specified:
Typical Values
and Ranges
220
Tortuosity

layer.
Pore Diameter
Determines the mean pore diameter of washcoat

layer.
wcl
of the washcoat
1-5 (-)
-9
-3
10 -10 (m)
Diffusion Scaling
Factors

0-100 (-)
5.1.3.8.3.5. User Defined Pore Diffusion

This is an interface to load pore diffusion models designed using AUCI Transfer Models.
Details on the usage of AUCI can be found in the related documentation.
If User Defined Pore Diffusion is selected, the following input data can be specified:
Typical Values
and Ranges
User Coding Archive
Path and filename of the AUCI Transfer Model.

Click on Select Archive to choose an exsting
AUCI model.
Click on Edit Archive to open AUCI Transfer
Model and design a user defined pore diffusion
models.
ucp or uca file
5.1.3.8.4. Washcoat Properties from AUCI Custom Models

In order to respect proprietary information, washcoat properties may also be provided by a
custom model.
Note:
Details on the handling of washcoat properties before the BOOST v2014.1 release can
be found in the FAQ section of the BOOST Aftertreatment Application Examples Guide.
Loading a washcoat property from an AUCI custom model
For some of the washcoat properties it is possible to load the respective property's value from an
AUCI custom model instead of entering the value directly in the component's mask in the BOOST
GUI; the related selection and input looks for example like that:
Figure 57. Example: Washcoat Layer Thickness Value provided via BOOST GUI.
The washcoat property in the above example the washcoat layer thickness can be either:
1. typed in directly in the BOOST GUI,
2. loaded from the indicated AUCI Catalytic Reaction Mechanism,
3. loaded from an AUCI Transfer Model.
In the latter two cases only AUCI models loaded in the same washcoat layer can be referred to.
In the below example, the second option, i.e. From AUCI Catalytic Reaction Mechanism has
been chosen as source for the washcoat layer thickness and the index of the AUCI model is 1:
Figure 58. Example: Washcoat Layer Thickness Value loaded from an AUCI Catalytic Reaction Mechan
Hence, the custom kinetic model number 1 at the related subnode My_Reaction
to be considered:
page [197]
is going
221
Note: Only if washcoat properties are provided with the AUCI Catalytic Reaction
Mechanism the input will actually be taken from the custom model. Detailed information
on how to specify washcoat properties in AUCI can be found in the related AVL User
Coding Interface documentation.
In the next example, the washcoat layer thickness is taken From AUCI Transfer Model:
Figure 59. Example: Washcoat Layer Thickness Value loaded from an AUCI Transfer Model (Pore Diffu
page [219]
This requires that the Transport Model at the related subnode My_Transport
is set to User
Defined Pore Diffusion and that an AUCI model comprising a pore diffusion model is loaded:
Note: ucp as well as uca files can be loaded as AUCI models.

Affected simulation variables
The different washcoat layer properties are used in the different parts of the entire washcoat and
kinetic modeling. The below table gives an overview on what is actually used when.
222
Simulation
Submodel
Required Washcoat
Property
Surface Reaction
Model
Washcoat Layer
Model
Flow
WCL Thickness
As indicated in
BOOST GUI.(*)
As indicated in
BOOST GUI.(*)
Solid Enthalpy
Balance
WCL Bulk Density
Washcoat Property
not required
As indicated in
BOOST GUI.(*)
Species Balance in
the Reaction Layer
WCL Porosity, WCL

Thickness
Washcoat Property
not required
As indicated in
BOOST GUI.(*)
Transport Model in
the WCL
WCL Porosity
As indicated in
BOOST GUI.(*)
Simulation
Submodel
Required Washcoat
Property
Surface Reaction
Model
Washcoat Layer
Model
Reaction Rate
Evaluation (**)
WCL Bulk Density
The value included

in the AUCI model is
considered.
As indicated in
BOOST GUI.(*)
(*): This can be the BOOST GUI input or the value included in the indicated AUCI model.
(**): Affects the conversion from unit group "Washcoat Mass Based" only.
5.1.3.9. Homogenous Gas Phase Reactions
Within a catalyst homogenous gas phase reactions can be taken into account. If activated, a
chemistry set has to be referred through its key.
5.1.3.10. Result Specification
Typical Values
and Ranges
Spatial Position

Use Grid:
All results are written at all the points of the
computational grid.
Set Grid:
All results are written at a user-defined equally
spaced grid.
Use 5 Points:
All results are written at an equally spaced grid
of five points in both axial and radial (for the
case of 2D simulations) direction.
User Defined:
All results are written at user-defined
dimensionless coordinates in axial and radial
(for the case of 2D simulations) direction.
Axial Output
Points
Determines the number of equally spaced axial

positions in the element at which all transient
simulation results are written.
5-30 (-)
Radial Output
Points
Determines the number of equally spaced radial

simulation results are written. In the case of 1D
simulation this value is set to 1. In the case of 2D
simulation all the results are given on a mesh of
(Axial Output Points x Radial Output Points).
5-30 (-)
User Defined
Axial, Radial
Determines dimensionless coordinates at which

all transient simulation results are written. In 1D
simulations the radial coordinate is set to 0.
(0-1, 0-1) (-)
Type of Results

Reduced:
A reduced set of mean and outlet values is
written.
Standard:
A standard set of results (temperatures,
pressures, conversions,...) is written.
Standard, Properties:
223
The standard set of results is extended
by properties such as heat capacities,
conductivities, transfer coefficients.
Standard, Fluxes:
The standard set of results is extended by
mass and heat fluxes.
Standard, Sources:
The standard set of results is extended by
sources from the individual chemical reactions.
All:
All results, the standard set, properties, fluxes
and sources are written.
General information on how to use the BOOST post-processor and how to graphically display all
the simulation results is available in the BOOST Users Guide and the GUI Users Guide.
5.1.4. Particulate Filter

For the simulation of particulate filters, the same input procedure is required as described for the
page [181]
page [187]
catalytic converter (see Section Run Information
to Section Catalyst
). This means
that run information, definitions of the gas and also solid species and boundary conditions have
to be supplied by the user. The specification of the particulate filter itself also follows the input
page [187]
concept of the catalytic converter presented in Section Catalyst
. Thus, in the following
section, only filter specific input data is explained.
5.1.4.1. General
Two different approaches are available to apply chemical reactions within Particulate Filters. If
the Chemical Reactions toggle switch is activated, the user has access to several predefined
page
regeneration and catalytic reaction models which are described in Chemical Reactions
[151]
. By activating the Chemical Reactions with Archive toggle switch user-defined reaction
mechanisms developed by using the AVL User Coding Interface can be applied.
If the No Chemical Reactions toggle switch is activated, no chemical reactions can be modeled
and default values will be considered for the numerical and physical properties for the singlechannel converter model as well as the filter flow model.
Select to Couple to upstream element to thermally couple the particulate filter to an upstream
page [75]
element via wall heat conduction (see Thermal Coupling
for details). When Consider
Air Gap between the Substrates is deselected, thermal coupling to an upstream element's
substrate (e.g. another particulate filter or a catalyst) is active. Select it to suppress this thermal
coupling (notice that this is only relevant Couple to upstream element is selected. See Thermal
page [76]
Coupling (Substrates)
for details).
5.1.4.2. Type Specification
5.1.4.2.1. Channel Structure
This section summarizes the different channel geometries which can be chosen for the Filter
Substrate.
5.1.4.2.1.1. Square Cell + Asymmetrical Cell PF
Click on Square + Asymmetrical Cell PF to obtain the parameter specification of the square cell
PF.
Typical Values
and Ranges
Cell density (CPSI) Determines the type of monolith: Number of channels
2
per in .
224
100-900 (1/in )
Wall thickness

Wall.
0.006-0.015 (in)
Enable
Enables the calculation for asymmetrical channel
Asymmetrical
diameters.
Channel Diameters
Off (default)
Ratio of Channel
Diameters
1-1.4 (-)
Determines the ratio of the channel diameters (d1/d2,

page [144]
see Fig. 46
).
5.1.4.2.1.2. Simplified Square Cell PF

Click on Simplified Square Cell PF to obtain the parameter specification of the square cell
PF with equal inlet and outlet channel diameter. The simplified square cell PF corresponds to a
Square + Asymmetrical Cell PF with diameter ratio of 1.
Typical Values
and Ranges
Open frontal area
(OFA)

fraction) of monolith ( g).
0.5-0.75 (-)
Hydraulic
diameter
Determines the hydraulic diameter of the monolith (d). 0.001-0.005 (m)
5.1.4.2.1.3. Hexahex
Click on Hexahex to obtain the following parameter specification.
Typical Values
and Ranges
2
2
channels per in .
200-500 (1/in )
Wall thickness

Wall.
0.004-0.015 (in)
Inlet Channel Side

Ratio (a/b)

0.666 (-)
(default)
Perimeter
Efficiency (a)

between 0. and 1.
0.0-1.0 (-)
5.1.4.2.1.4. Hex3
Click on Hex3 to obtain the following parameter specification.
Typical Values
and Ranges
2
2
channels per in .
200-500 (1/in )
Wall thickness
0.004-0.015 (in)

Wall.
225
Inlet Channel Side
Ratio (a/b)

0.81 (-) (default)
Perimeter
Efficiency (a)

between 0. and 1.
0.0-1.0 (-)
5.1.4.2.1.5. General Cell PF

Click on General Cell PF to obtain the parameter specification of any arbitrary inlet channel
geometry which can be reproduced by multiple reflection of the general symmetry element
(GSE). Note, the GSE is the geometrical base of the PF inlet channel geometries in BOOST/
FIRE since it determines the formation and structure of the soot and ash layer. The Unity Cell
represents the smallest repetitive element for reflection to represent the PF geometry consisting
of inlet and outlet channels.
Typical Values
and Ranges
100-900 (1/in )
Nr of Inlet
Determines the number of inlet channels per unity
Cell
1-3 (-)
Nr of Outlet
Determines the number of outlet channels per unity
Cell
1 (-)
Nr of GSEs per
Inlet Channel
Determines the number of general symmetry

elements per single inlet channel.
1-12 (-)
Wall thickness

wall.
0.004-0.015 (-)
Center Corner
Determines the sum of the angles
Angle (alpha+beta) general symmetry element.
226
2
channels per in .
and
of the
45-90 (deg)
Right Corner
Angle (gamma)
of the GSE.
45-90 (deg)
Left Corner Angle

(phi)
of the GSE.
45-90 (deg)
Side length (l1)
Determines the length of the first side along the

0.1-1 (mm)
Side length (l2)
Determines the length of the second side along the

0.1-1 (mm)
Filtration
Efficiency at l1
The Filtration Efficiency determines the faction of the

side length l1 used for filtration and is in the range
between 0. and 1.
0-1 (-)
Filtration
Efficiency at l2
The Filtration Efficiency determines the fraction of

0-1 (-)
the side length l2 used for filtration and is in the range
between 0. and 1.
Channel Shape
Factor
Determines the difference of the pressure drop due

to the gas flow in the channels between the present
channel and a channel of circular shape. The shape
factor is
0.89 for squared channels
0.95 for hexagonal channels
0.98 for octagonal channels, and
1.0 for channels with circular cross-section.
Outlet Channel
Perimeter
Determines the perimeter of the single outlet channel. 1-10 (mm)
Outlet Channel
Cross Section
Determines the cross-section of the single outlet

channel.
0.5-1 (-)
0.5-5 (mm )
5.1.4.2.2. Filter Type

At this page information about the position of the Channel Plugs has to be given.
Two Filter Types with different Channel Plugging are available:
Activate Wall Flow Filter to chose the standard Particulate Filter plugged at the front (outlet
channels) and at the rear (inlet channels).
Activate Partial Wall Flow Filter to chose a Particulate Filter plugged only at the front (i.e. with
page [57]
removed inlet channel plugs) . For more info see Modelling a Partial Wall Flow Filter
.
5.1.4.3. Soot and Filter Properties
Select Soot and Filter Properties in the parameter tree to access the following input fields.
The soot and filter properties comprise thermodynamic data of the soot and fluid mechanic
information of the soot and the filter. Additionally a particle mass can be specified that is used as
initial condition for all soot mass balances.
5.1.4.3.1. Soot Layer Properties
Typical Values
and Ranges
3
Layer Packing
Density
Determines the packing density of the soot.
5-30 (kg/m )
Migration
Constant
Determines the impact of soot migration due to a

convective transport.
1E-15-1E-5 (-)

Typical Values
and Ranges
2
Wall Permeability
Determines the permeability of the filter wall.
1E-15-1E-12 (m )
Soot Permeability
Determines the permeability of the soot bed.

This property may be specified as one of:
Constant
Table (dependent on temperature or wall
velocity)
1E-16-1E-13 (m )
227
Map (dependent on both, temperature and wall
velocity)
Formula (see. Soot Permeability page [50])
Enable Depth
Filtration
Enables the application of a depth filtration layer in

addition to a cake filtration layer
Off (default)
Sublayer
Thickness
Determines the thickness of the depth flirtation

layer.
10-100 (micron)
Depth Filtration
Threshold
Determines the maximum soot loading that can be

deposited within the depth filtration layer
0-3 (g/l)
Depth Filtration
Permeability
Determines the permeability of the soot depth

filtration layer
1E-16-1E-13 (m )
Inlet Loss
Coefficient
Friction factor for pressure losses at the inlet.
0.5-10 (-)
Outlet Loss
Coefficient
Friction factor for pressure losses at the outlet.
0.5-10 (-)
Consider Inlet/
Outlet Plugs
Enables the specification of inlet and outlet plugs

closing the inlet and outlet channel at one site.
Off (default)
Length of PF Inlet- Determines the length of the inlet and outlet plugs.
Outlet Plugs
0-20 (mm)
5.1.4.3.3. Filter Efficiency

Typical Values
and Ranges
Soot Deposition
Ratio
Determines the ratio between inlet soot mass and

soot mass trapped in the Particulate Filter
0-1 (-)
5.1.4.3.4. Soot Mass Initialization

Typical Values
and Ranges
3
Soot Mass
Determines the Initial Soot Mass per Filter Volume.

This property may be defined as
constant
table (dependent on the filter length)
5-30 (kg/m )
Max. fraction
going to depth
layer
The initial soot loading is partitioned proportionally

between the depth and the cake layer, where 1.0
means all soot goes to the depth layer while 0.0
means all soot goes to the cake layer. Once the
page [149]
depth filtration threshold
is reached, the
remaining soot goes to the cake layer.
0-1(-)
5.1.4.4. Ash Properties

Select Ash Properties in the parameter tree to access the following input fields.
Typical Values
and Ranges
Enable Ash Model
228
If On/Off is selected, the ash model is activated.
Off (default)
3
Ash Packing
Density
Determines the packing density of the ash layer.
100-500 (kg/m )
Ash Permeability
Determines the permeability of the ash layer.
1E-15-1E-13 (m )
Specify Ash Plug

Fraction
Enables the distribution of the ash mass into a

Layer and a Plug fraction
Off (default)
Ash Layer/Plug
Determines the ratio of ash that is stored in the
Distribution Factor ash layer to ash stored in the ash plug. A factor of
1 means all the ash is stored in the layer. A factor
of 0 means all the ash is stored in the ash plug. If
the ash loading is not specified as constant value
but as function of the filter length, the shape of the
axial profile is kept but scaled down by the ashdistribution factor.
(0-1) (-)
Ash Mass
0-100 (g/l)
Determines the initial ash loading in the filter. This

property can be specified as a constant value, as a
function of the filter length or as a formula.
Click on
5.1.4.5. Chemical Reactions

BOOST has four different pre-defined reaction models for the simulation of soot regeneration.
The reaction model can be applied to two different reaction zones, an upper and a catalytic
sub-layer. For both layers one and the same reaction approach is applied, where the user has
access to all reaction parameters. The reaction scheme in the sub layer can only be activated if
the Depth Filtration Model is also enabled. The parameters can be defined separately for each
reaction layer. Additionally the user can specify an arbitrary number of coating zones which are
applied to all catalytically supported reactions (depth filtration layer, filter wall and outlet channel).
Each kinetic parameter of a chosen catalytically supported reaction can be individually specified
for each Coating Zone.
Together with the O2-thermal and O2-fuel-additive Soot Regeneration Mode the Oxygen
diffusion into the soot layer can be considered. Therefore a lumped diffusion coefficient has to be
specified.
In the catalytic wall layer, a pre-defined reaction model is available with full access to all reaction
parameters. Furthermore there is the possibility for the user to define a kinetic model with an
page [132]
arbitrary number of catalytic reactions (see section Stoichiometry Specification
and section
page [133]
Kinetic Parameters Specification
).
Note that all reaction parameters were chosen for one type of regeneration simulation. For other
filter applications these reaction parameters may change and therefore have to be supplied by
the user.
Enable O2 Diffusion into Soot Layer
Lumped
DiffusionCoefficient
On /Off
-6
-5
Coefficient for the concentration gradient driven O2 10 -10 (m /s)

diffusion from the inlet channel into the soot layer.
Soot Regeneration Mode

None
No reactions are taken into account. In this case sub-layer reactions

cannot be specified.
O2-thermal
A reaction mechanism (see Section Filter Regeneration with Oxygen

[90]
) consisting of two reactions is applied. Soot is oxidized depending on
the temperature range either to CO or to CO2.
page
229
O2-fuel-additive
The same reaction mechanism as given by O2-thermal is set up.
O2-NO2
In addition to the reaction mechanism of O2-thermal, a soot oxidation

reaction in presence of NO2 can be used and specified. Details of this
NO2 reaction are explained in Section Filter Regeneration with Oxygen
page [91]
and Nitric Dioxide
.
O2-NO2-NO2catalytic
In addition to the reaction mechanism of O2-NO2 the reversible

oxidation of NO to NO2 is taken into account. As explained in Section
page [92]
, this reaction is catalytically
supported and takes place in the sub-layer that can be specified. In the
upper layer the reaction can be switched off by setting the appropriate
reaction constants.
User Defined
This enables the possibility to supply user-defined soot regeneration

models. The specification of these models is described in section
page [132]
Stoichiometry Specification
and section Kinetic Parameters
page [133]
Specification
.
PF Zone Coating
Table
An arbitrary number of Coating Zones can be inserted for which

dimensionless section lengths have to be defined. The sum of all section
lengths has to be one.
Regeneration Mode Sublayer

Toggle switch
This enables or disables the application of soot sub-layer reactions. The

switch only can be activated if the Depth Filtration Model is also enabled.
Catalytic Wall Reactions

None
No catalytic wall reactions are taken into account.
CO-HC-NOConversion
A pre-defined reaction mechanism for the catalytically supported

conversion of CO, C3H6, C3H8 and NO is enabled.
Selective
Catalytic
Reduction
A predefined reaction mechanism for the catalytically supported SCR

reactions is enabled.
User Defined
This enables the possibility to supply user-defined wall reaction models.

The specification of these models is described in section Stoichiometry
page [132]
page [133]
Specification
and section Kinetic Parameters Specification
.
Fraction of
Catalytic Wall
Height

entire wall height.
0-1 (-)
Catalytic Reactions Outlet Channel

Mass Transfer
Scaling Factor

mass transfer from the outlet channel bulk to the
On/Off
Note:
230
5.1.4.5.1. Soot Regeneration Mode
O2 - Thermal
O2 - Fuel Additive
page [92]
). In the
section.
page [92]
). In the
section.
kf

page [90]
Oxygen
qf

page [90]
Oxygen
Ef

page [90]
Oxygen
page [92]
). In the
section.
page [92]
). In the
section.
kf

page [90]
Oxygen
qf

page [90]
Oxygen
231
Ef
O2 - NO2

page [90]
Oxygen
O2
K1
page [92]
). In the
section.
E1
page [92]
). In the
section.
kf

page [90]
Oxygen
qf

page [90]
Oxygen
Ef

page [90]
Oxygen
NO2
232
K3
page [92]
). In the
section.
E3
page [92]
). In the
section.
O2 - NO2-NO2-Catalytic O2
K1
page [92]
). In the
section.
E1
page [92]
). In the
section.
kf

page [90]
Oxygen
qf

page [90]
Oxygen
Ef

page [90]
Oxygen
NO2
K3-K4
page [92]
). In the
section.
E3-E4
page [92]
). In the
section.
NO2- Catalytic
K5
page [92]
). In the
233
section.
E5
page [92]
). In the
section.
5.1.4.5.2. Catalytic Wall Reactions

boxes. This enables sub-pages for the detailed specification of the reaction parameters. The
string "all" means that a certain reaction is activated in all PF Coating Sections, but it is also
possible to replace "all" with specific coating section numbers separated by commas (e.g.
"1,3,4").
5.1.4.5.2.1. CO, HC and NO Oxidation
R1: CO Oxidation
R2: C3H6 Oxidation
R3: C3H8 Oxidation
234
K1 - K5

page [92]
Reactions
section.
E1 - E5

page [92]
Reactions
section.
K1 - K5

page [92]
Reactions
section.
E1 - E5

page [92]
Reactions
section.
K1 - K5

page [92]
Reactions
section.
E1 - E5

page [92]
Reactions
section.
R4: NO Oxidation

page [78]

page [78]
5.1.4.5.2.2. Selective Catalytic Reduction

R1-R2: NH3
Adsoprtion, Desorption
NH3
Storage
Capacity

can be stored at the solid surface site (see Section
page [83]
Initial
Surface
Coverage
Fraction of
NH3

constant value or as function of the catalyst length.
Coverage
Determines a surface coverage dependency in
Dependency the pre-defined ad-/desorption mechanisms (see
(epsilon)
page [83]
Approach
section.
Max
Surface
Coverage
Fraction of
NH3

can be specified as constant value or as function
of temperature. The user can choose the table
section.
NH3
Surface
Coverage
Fraction
Dependency
m
Determines the adsorption rate dependence of

the NH3 surface coverage fraction. The user can
K1 - K2
Determine frequency factors used in the predefined ad/desorption mechanisms (see Section
235
page [83]

R3: NO Reduction
R4: NOx Reduction
R5: NO2 Reduction
236
E1 - E2

the pre-defined ad-/desorption mechanisms (see
page [83]
Approach
section.
Critical
Surface
Coverage

page [83]
Approach
section.
page [83]
Approach
section.

page [83]
Approach
section.
Critical
Surface
Coverage

page [83]
Approach
section.
page [83]
Approach
section.

page [83]
Approach
section.
Critical
Surface
Coverage

page [83]
Approach
section.
R6: NH3 Oxidation

(Transient Approach)
page [83]
Approach
section.

page [83]
Approach
section.

pre-defined transient oxidation mechanism (see
page [83]
Approach
section.

pre-defined transient oxidation (see Section HSOpage
SCR Catalyst Reactions, Transient Approach
[83]
). The user can choose the table option to specify
R7: NH3 Oxidation

K
(Steady-State Approach)
Determines the frequency factor used in the predefined power-law oxidation mechanism (see
page [83]
Approach
section.

the pre-power-law transient oxidation (see Section
page [83]
R8: NO Oxidation
Rate Approach 1
K

page [83]
).

page [83]
).
237
A

mechanism see Section HSO-SCR Catalyst
page [83]
Reactions, Transient Approach
). The user
Rate Approach 2
R9: NO2 Formation
K, KR

page [83]
E, ER

page [83]
A, AR
Determine the temperature dependencies used in

page [83]
Modifies the NH3 dependency. The user can

Determines the frequency factor used in the predefined power-law conversion mechanism (see
page [83]
Approach
section.

pre-defined power-law conversion mechanism (see
page [83]
Approach
section.
5.1.4.5.2.3. Catalytic Outlet Channel Reactions

page [156]
The same reaction set as defined in the Catalytic Wall Reactions
Model is selected.
Sub-pages for the detailed specification of the reaction parameters appear. The user can choose
the table option to specify individual values for each coating section.
238
5.1.4.6. Chemical Reactions with Archive
The user has the possibility to specify an arbitrary number of different particulate filter coating
zones with specific dimensionless zone lengths. For each inserted Zone Soot Regeneration and
Catalytic Gas Reaction mechanisms, developed by using the AVL User Coding Interface, have to
be applied separately.
Typical Values
and Ranges
Zone Name
User-given name for each PF Coating Zone
Zone_1 (default)
Zone length
Determines the dimensionless length for every

PF Coating Zone. The sum over all zone lengths
must be 1.0. The dimensioned zone length is
determined by multiplication with the Length of
Monolith.
0-1(-)
Regeneration
User-given name of the Regeneration model for

each Coating Zone.
My_Regeneration1
(default)
Catalytic Gas
Reactions
User-given name of the Catalytic Gas Reaction

model for each Coating Zone.
My_Cat_Reaction1
(default)
5.1.4.6.1. Soot Regeneration Reactions

An arbitrary number of different soot regeneration reaction models can be applied to two different
reaction zones, a soot cake and a catalytic sub-layer (depth filtration layer). The reaction
schemes in the sub-layer can only be activated if the Depth Filtration Model is also enabled.
Note:
The soot regeneration reaction mechanisms can be developed using the AVL User Coding
Interface. The result is a shared object (.so)/dynamic link library (DLL) that is linked to FIRE/
BOOST during run-time. The .so(s)/DLL(s) and public model parameters are stored in an .ucp
and .uca file respectively, that needs to be specified in the file browser dialog for an inserted
model by clicking Select Archive. After the .ucp/.uca file has been selected the public model
parameters (e.g. kinetic parameters, reaction switches, ...) are loaded and can be edited by
clicking Model Parameters. Clicking Reload Archive reloads the Archive from the selected row.
In order to reset the Model Parameters with the default values from the AUCI model click "No" in
the pop-up box "Keep current parameter values?". In order to create a soot regeneration reaction
mechanism in the first place, the AVL User Coding Interface can be launched by clicking the
button Edit Archive.
5.1.4.6.2. Catalytic Gas Reactions
An arbitrary number of different catalytic gas reaction models can be applied to each particulate
filter coating zone. The catalytic gas reaction mechanisms can be developed using the AVL
User Coding Interface. The result is a shared object (.so)/dynamic link library (DLL) that is linked
to FIRE/BOOST during run-time. The .so(s)/DLL(s) and public model parameters are stored
in an .ucp and .uca file respectively, that needs to be specified in the file browser dialog for
an inserted model by clicking Select Archive. After the .ucp/.uca file has been selected the
public model parameters (e.g. kinetic parameters, reaction switches, ...) are loaded and can be
edited separately for inlet channels, wall and outlet channels by clicking Wall, Inlet or Outlet
Channel Model Parameters. Clicking Reload Archive reloads the Archive from the selected
row. In order to reset the Model Parameters with the default values from the AUCI model click
"No" in the pop-up box "Keep current parameter values?". In order to create a catalytic gas
239
reaction mechanism in the first place, the AVL User Coding Interface can be launched by clicking
the button Edit Archive.
Wall Reactions
Enable Wall Reactions
On /Off
Catalytic Wall
Fraction
0-1 (-)

entire wall height.
Inlet and Outlet Channel Reactions

Enable Inlet Channel Reactions
On/Off
Mass Transfer
Scaling Factor

mass transfer from the inlet channel bulk to the
On/Off
Mass Transfer
Scaling Factor

mass transfer from the Outlet channel bulk to the
Enable User Defined Mass Transfer Model
On/Off
User Coding
Mass Transfer
Model
A user Coding Mass Transfer Model needs to

be specified by clicking Select Archive. In order
to create a mass transfer mechanism in the first
place, the AVL User Coding Interface can be
launched by clicking the button Edit Archive.
Empty (default)
Effective Catalyst
Loading

1
reaction rates of the catalytic conversion reactions.
5.1.5. Aftertreatment Pipe

For the simulation of pipes, a similar input procedure is required as described for the catalytic
page [181]
page [187]
converter (see Section Run Information
to Section Catalyst
). This means that
run information, definitions of the gas and also solid species and boundary conditions have to
be supplied by the user. The specification of the pipe itself also follows the input concept of the
page [187]
catalytic converter presented in Section Catalyst
.
5.1.5.1. General
Typical Values
and Ranges
240
Pipe Length
Determines the length of the pipe.
10-3000 (mm)
Number of Grid
points
Determines the numerical discretization of the pipe.
5-50 (-)
Diameter
Determines the inner diameter of the pipe. This

value can be set as constant or as function of pipe
length.
10-300 (mm)
Bend Pipe
Enables the input of a pipe bending radius
Bending Radius
Determines the bending radius of the pipe. This

value can be set as constant or as function of pipe
length.
0.3-10000 (m)
Laminar Friction
Coeff
Determines a friction coefficient in the regime of

10-300 (-)
laminar flow. This value can be set as constant or as
function of pipe length.
Turbulent Friction
Switch to decide how the turbulent friction is

specified. Either via a turbulent friction coefficient or
a surface roughness
Friction
Coefficient
Determines a friction coefficient in the regime of

turbulent flow. This value can be set as constant or
as function of pipe length.
Surface
Roughness
Determines the surface roughness of the inner side 0.05-1 (mm)

of the pipe wall. This value can be set as constant or
as function of pipe length.
Friction Multiplyer
Determines a multiplier applied to the friction

coefficient evaluated for the given surface
roughness.
Gas-Wall Heat
Transfer
Determines a heat transfer law applied for the heat

exchange between the gas phase and the solid pipe
wall
Heat Transfer
Coefficient
Determines a constant heat transfer coefficient for

the heat exchange between the gas phase and the
solid pipe wall
10-500 (W/(m K))
Heat Transfer
Factor
Determines a scaling factor that is applied to the

chosen heat transfer model. This value can be set
as constant or as function of pipe length.
0.1-10 (-)
Wall Temperature
Determines an initial wall temperature. This value

can be set as constant or as function of pipe length.
273-1000 (K)
Variable Wall
Temperature
Enables the transient simulation of the pipe wall.

If not enabled, a constant pipe wall temperature is
used in the model.
Chemistry
Within a pipe, homogeneous gas phase reactions

can be taken into account. If activated, a chemistry
set has to be referred through its key.
Couple to
upstream element
Select to couple the pipe to an upstream element

page
via wall heat conduction (see Thermal Coupling
[75]
for details).
0.019 (-)
0.1-10 (-)
5.1.5.2. Variable Wall Temperature

Typical Values
and Ranges
Solid Material
Table
Add a solid wall layer by clicking on Insert.
Solid Material
Determines a solid material for a given wall layer.

Click in the input field and select a material from
the selection field. The properties of the solid
material can be specified in the pull-down menu
<Model | Solid Materials>. The first line in the table
241
represents the innermost wall layer and the last line
the outermost wall layer.
Layer Thickness
Determines the thickness of each individual wall

layer.
No. of Grid Points
Determines the numerical discretization of each wall 3-10(-)

layer in radial direction.
Ambient
Temperature
Determines the temperature of the ambient. This

value is constant or a function of simulation time.
Radiation Sink
Temperature
Determines the temperature used for the evaluation 273-1000 (K)

of radiative heat transfer. This value is a constant or
a function of simulation time.
Convection Model
Enables the application of a convection model for

the external heat transfer from the pipe surface to
the ambient.
Convection
Coefficient
Enables the application of a convection coefficient

for the external heat transfer from the pipe surface
to the ambient.
Coolant
Determines a fluid which is assumed to flow around

the pipe. Fluid properties of air and water are
available.
Characteristic
Determines the velocity of the coolant flowing
Velocity of Coolant around the pipe. A cross-flow regime is assumed.
Convection
Coefficient
0.1-30 (mm)
273-1000 (K)
0.1-30(m/s)
2
Determines a convective heat transfer coefficient for 7-100 (W/(m K))

the external heat transfer. This value is constant or a
function of simulation time.

Use Grid:
All results are written at all the points of the computational grid.
Set Grid:
All results are written at a user-defined equally spaced grid.
Use 5 Points:
All results are written at an equally spaced grid of five points in both axial and radial (for the
User Defined:
All results are written at the user-defined dimensionless coordinates in axial and radial (for
the case of 2D simulations) direction.
The following input data can be specified:
Typical Values
and Ranges
242
Axial Output
Points

5-30 (-)
Radial Output
Points

simulation results are written. For a 1D simulation
this value is set to 1. For a 2D simulation, all the
5-30 (-)
results are given on a mesh of (Axial Output Points
x Radial Output Points).
User Defined
Axial, Radial

simulations, the radial coordinate is set to 0.
(0-1, 0-1) (-)
The Type of Results of all the transient results can be specified by the user as follows.
Reduced:
A reduced set of mean and outlet values is written.
Standard:
A standard set of results (temperatures, pressures, conversions, ) is written.
The standard set of results is extended by properties such as heat capacities, conductivities,
transfer coefficients.
Standard, Fluxes:
The standard set of results is extended by mass and heat fluxes.
Standard, Sources:
The standard set of results is extended by sources from the individual chemical reactions.
All:
All results, the standard set, properties, fluxes and sources are written.
General information on how to use the BOOST post-processor and how to graphically display
all the simulation results is available in the BOOST Users Guide and the IMPRESS Chart Users
Guide.
5.1.6. Aftertreatment Injector

The Aftertreatment Injector (
) offers the possibility to introduce mass into the exhaust
aftertreatment line downstream of the inlet boundary at a certain user-defined position. Injection
of gases and liquids is possible.
5.1.6.1. General
Specify the state of aggregation of the injected fluid: choose between gaseous and liquid. In
case of liquid, the partitioning of the total injected mass between the various phases (gas phase,
droplet, and wallfilm) may be set.
Typical Values
and Ranges
General
Injection Mass
Flow
Determines the injected mass flow. This value can

be set as constant or as a function of time.
Injection
Temperature
Determines the temperature of the injected mass.
Injected fluid
specification
Choose between gaseous and liquid.
Liquid Injected Fluid phase partitioning

Note: All of the settings in this block are only relevant/enabled when liquid is chosen
at the Injected fluid specification radio button group above.
Injected fluid
Choose between
1. to Gas Phase only (instantaneous
decomp./evap)
243
2. to Liquid Phase only
3. partition among Gas/Liquid Phases
Choosing cases 2 and 3 invokes a Liquid Phase.
For case 3, the Fraction of Injected Fluid to Gas
Phase may be chosen. This determines the part
of the total injected mass going to the Gas Phase,
while the rest of the mass goes to the Liquid Phase.
Liquid Phase
Choose between
4. Droplets only
5. Wallfilm only
6. partition among Droplets/Wallfilm
Choosing cases 5 and 6 enables the Wallfilm.
For case 6, the Fraction of Liquid Phase to
Wallfilm may be entered. This determines the
portion of the liquid phase mass that goes to the
Wallfilm; the rest of the mass is transported as
a separate droplet phase (see Liquid Species
page [75]
Transport
).
Partitioning
summary
This read-only block gives an overview about the

fractions of the total injected mass which go to
the gas phase, the droplet phase, and the wallfilm
phase, respectively.
Liquid Injected Fluid Phase Partitioning

The following scheme illustrates the possibilities of partitioning an injected liquid among the
various phases:
The decisions how to partition the injected mass are done via the radio buttons 1-6. Radio
buttons 1-3 decide the first level (gas vs. liquid phase), while buttons 4-6 decide the second level
(wallfilm vs. droplets).
5.1.6.2. Gaseous Injected Fluid
Specify the composition of the gaseous injected fluid. Select the species fraction unit from the
pull-down menu Unit of Species; possible options are 'Mass Fraction (kg/kg)' and 'Mole Fraction
(mol/mol)'. Add/remove species with Insert/Remove. Click on a Species input field to open a list
of possible species that have been specified previously in Simulation | Control | Aftertreatment
Analysis in the Gas Composition table.
Enter a mass fraction; possible values are 0-1 (-). The total sum of mass fractions has to be 1,
the font color will be red when this criterion is not fulfilled; it can be corrected by choosing a row
and clicking Correct; the correction will be applied to the selected row. Load and store tables by
clicking the corresponding buttons.
244
5.1.6.3. Liquid Injected Fluid
Specify the composition of the liquid injected fluid. Add/remove liquids with Insert
Liquid/Remove Liquid. Click on a Liquid input field to open a list of possible liquids that have
been specified beforehand in Model | Liquid Materials.
Enter a mass fraction; possible values are 0-1 (-).
Note: The total sum of mass fractions has to be 1.
For each of the liquids in the table, a new sub page [n] Composition of <liquid> is available. On
each of these pages, there are two input tables in which you may enter:
1. the gas species the liquid is mapped to upon decomposition/evaporation (e.g. WATER may
evaporate to H2O, or UREA may decompose into HNCO and NH3).
2. possible liquid sub-species the liquid may consist of (e.g. ADBLUE may be mapped onto the
liquid species UREA and WATER)
page [243]
The tables are active (and need input) depending on the settings done on the General
page. Table 1 is inactive when radio button 4 is selected, Table 2 is inactive when radio button 1
is selected.
5.1.6.3.1. Composition of Injected Liquid
For each specified liquid at the Liquid Injected Fluid Window a 'Composition of Injected Liquid'
page will be enabled. Here, specify the stoichiometric composition of the liquid, i.e. onto which
gas species the liquid will be mapped.
The procedure works the same as for the 'Gaseous Injected Fluid'. The only difference is that
mass fractions can be negative too, which refers to consumption of a certain gas species; still,
the total sum of mass fractions has to be 1.
Below that table, some examples of how to map a liquid onto gas species are displayed.
5.1.6.4. Wallfilm Modeling
This is activated if Liquid is specified as the injected fluid. Select Enable Wallfilm Modeling to
access the options.
Typical Values
and Ranges
Wallfilm
Thickness
Determines the thickness of the wallfilm.
Fraction of Liquid
to Wallfilm
Determines the fraction of liquid mass directly

stored in the wallfilm after injection.
Evaporation Rate
Multiplier
Determines a multiplier for the evaporation rate.

Use Grid:
All results are written at all the points of the computational grid.
Set Grid:
All results are written at a user-defined equally spaced grid.
Use 5 Points:
All results are written at an equally spaced grid of five points in both axial and radial (for the
User Defined:
All results are written at the user defined dimensionless coordinates in axial and radial (for
the case of 2D simulations) direction.
The following input data can be specified:
245
Typical Values
and Ranges
Axial Output
Points

5-30 (-)
Radial Output
Points

5-30 (-)
simulation results are written. For a 1D simulation,
this value is set to 1. For a 2D simulation, all the
results are given on a mesh of (Axial Output Points
x Radial Output Points).
User Defined
Axial, Radial

simulations, the radial coordinate is set to 0.
(0-1, 0-1) (-)
The Type of Results of all the transient results can be specified by the user as follows.
Reduced:
A reduced set of mean and outlet values is written.
Standard:
A standard set of results (temperatures, pressures, conversions, ) is written.
The standard set of results is extended by properties such as heat capacities, conductivities,
transfer coefficients.
Standard, Fluxes:
The standard set of results is extended by mass and heat fluxes.
Standard, Sources:
The standard set of results is extended by sources from the individual chemical reactions.
All:
All results, the standard set, properties, fluxes and sources are written.
General information on how to use the BOOST post-processor and how to graphically display
all the simulation results is available in the BOOST Users Guide and the IMPRESS Chart Users
Guide.
5.1.7. Control Elements

5.1.7.1. Temperature Sensor
The Temperature Sensor component can be used to sense gas temperatures from different
components (Aftertreatment Pipe, Catalyst, Particulate Filter).
For the simulation of the temperature sensor model, the below input is required and described.
page [73]
Details of the physical model are explained in section Temperature Sensor Model
.
General
Typical Values
and Ranges
246
Length
Determines the length of the thermocouple.
5-100 (mm)
Diameter
Determines the diameter of the thermocouple.
0.1-1 (mm)
Number of grid
points
Determines the numerical discretization of the

thermocouple with respect to spatial dimension x.
5-50 (-)
Heat Radiation
Determines whether heat radiation between the

thermocouple and the wall is considered in the
calculation of the thermocouple temperature.
Initial Temperature Determines the initial temperature of the

thermocouple.
Material
Determines a solid material for the thermocouple.

Click in the input field and select a material from the
selection field. The properties of the solid material
can be specified in the pull-down menu <Model |
Solid Materials>.
Sampling Rate
Determines a sampling rate with which the

thermocouple signal is sampled.
273-1000 (K)
1 - 1000 (Hz)
Sensor Channels
Variable
Specify a name for the sensor channel.
Element
Select an element to with which the Temperature Sensor shall be

connected.
Sensor Channel
Select a sensor channel out of the list of available sensor

channels of the connected element.
Note: The Temperature Sensor can process only
gas temperatures. Therefore select only those sensor
channels which refer to a gas temperature. The
BOOST calculation kernel will stop with an appropriate
error message if a sensor channel other than a gas
temperature has been selected.
Output Channels
Tip: For every sensor channel in the Temperature Sensor element a corresponding
output channel will be generated that can be sensed by another Control Element, for
example when considering the Temperature Sensor in a control unit.
5.1.7.2. Formula Interpreter
The Formula Interpreter Element (
) can be used to
1. sense values (i.e. maximum temperatures, conversion rates, ) from different components
(Catalyst, Particulate Filter, Pipe, Aftertreatment Injector)
2. perform calculations with these values (C-code that is interpreted by BOOST and executed
after each calculation step (the time step is taken from the input field 'Result Output Interval'
on the page the Global | Aftertreatment Analysis)
3. actuate values (mass flow, temperature, ) at different components (Aftertreatment
Boundary)
For a detailed description on how to handle the Formula Interpreter Element please refer to
section 4.16.6 of the BOOST Users Guide.
BOOST Aftertreatment offers the following pre-defined function to be used in the Formula
Interpreter:
bst_terminate_atm() is terminating the current simulation run.
247
Figure 60. Formula Interpreter - Formula Specification
5.1.7.3. Engine Interface

For a detailed description of how to handle the Engine Interface Element (
) please refer to
5.1.7.4. PID Controller

For a detailed description of how to handle the PID Controller Element (
) please refer to
5.1.7.5. Monitor
The Monitor Element ( ) can be used to sense values (i.e. maximum temperatures, conversion
rates, ) from different components (Catalyst, Particulate Filter, Pipe, Formula Interpreter). The
monitored values are shown in the Online Monitor (accessed from the Simulation Status dialog,
Monitor button) and in an individual section of the results-tree in IMPRESS Chart.
For a detailed description on how to handle the Monitor Element please refer to section 4.16.7 of
the BOOST Users Guide.
Figure 61. Monitor - Sensor Specification
248
5.1.8. Solid Materials
An arbitrary list of solid materials can be specified on the input page 'Solid Material'. The page
can be accessed from the pull-down menu item 'Model'. By right-clicking on the entry 'Material' in
the tree at the left side of the page, new material pages can be added. Currently the properties of
steel and air are supplied with default values.
Typical Values
and Ranges
Material Name
Determines a name for the material. Via this name

the material properties can be accessed from the
page 'Pipe-Variable Wall Temperature'.
Density
Determines the density of the material.
1-6000 (kg/m )
Thermal
Conductivity
Determines the thermal conductivity of the material.

This value can be set constant or as function of
temperature.
0.01-50 (W/(mK))
Specific Heat
Determines the specific heat of the material.

This value can be set constant or as function of
temperature.
500-2000 (J/
(kgK))
Opaque
Enable the input of emissivities of the inner and

outer surface of opaque (non-transparent) materials.
Emissivity inner
Determines an emissivity at the inner surface of an

opaque material.
0-1 (-)
Emissivity outer
Determines an emissivity at the outer surface of an

opaque material.
0-1 (-)
5.1.9. Liquid Materials

An arbitrary list of liquid materials can be specified under Model | Liquid Materials. To add a
new material, right-click on Material in the tree and select Material : Add from the sub-menu.
Currently, properties of the following liquid materials are supplied with default values: Water,
UREA, AdBlue and Diesel.
Note that UREA is not treated as a liquid by BOOST, but dummy values (e.g. from water) have to
be specified for all properties except 'Molar Weight'.
Typical Values
and Ranges
Material Name
Determines a name for the material. Via this name

the material properties can be accessed from
Aftertreatment Injector - Liquid Injected Fluid.
Molar Weight
Determines the molar weight of the liquid.
Liquid Density
Determines the density of the liquid. This value can

be set constant or as a function of temperature.
Specific Heat
Determines the specific heat of the liquid. This value

can be set constant or as a function of temperature.
Thermal
Conductivity
Determines the thermal conductivity of the liquid.

This value can be set constant or as a function of
temperature.
249
Heat of
Evaporation
Determines the heat of evaporation of the liquid.

temperature.
Vapor Pressure
Determines the vapor pressure of the liquid.

temperature.
5.1.10. Homogenous Gas Phase Reactions - Input data

The Homogenous Gas Phase Reactions chemistry interpreter needs a text based chemistry input
file with an arbitrary name, where the stoichiometries of the reactions, the kinetic Parameters (A,
b and E) and optionally auxiliary data are defined. The reaction specification part begins with
'REACTIONS' and ends with 'END'. The number of blanks or empty lines between specification
blocks/lines is arbitrary. Comment lines beginning with '!' are allowed.
Example for such a chemistry input file:
REACTIONS
2O+M<=>O2+M
1.200E+17
-1.000
.00
H2/2.40/ H2O/15.40/ CH4/2.00/ CO/1.75/ CO2/3.60/ C2H6/3.00/
AR/ .83/
O+H+M<=>OH+M
5.000E+17
-1.000
.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+H2<=>H+OH
3.870E+04
2.700
6260.00
END
The chemistry interpreter reads this input file during the preprocessing and creates an Info file
('input_file_name'_out.dat in the input file directory) with the specified chemistry.
Currently about 95% of the auxiliary-keywords known by the CHEMKIN-II Version 4.9, April 1994,
DOUBLE PRECISION are considered by the interpreter. Therefore it is capable of reading and
interpreting the corresponding chem.inp files.
5.1.11. Input Data Checklist: Catalytic Converter and Particulate Filter

The purpose of the following checklist is to give a brief overview of which input data has to be
supplied and specified by the user in order to run BOOST aftertreatment simulations.
CAT/PF
Start Time
Global
Information
End Time
CAT/PF
Inlet/Outlet
Conditions
Determines the beginning of the simulation, i.e. the start

time of the integration
Determines the end of the simulation, i.e. the end time of
the integration
Gas Composition
Determines the number and type of gas species

transported through the system
Solid Species
Determines the number and type of solid components

transported by the gas flux
Inlet Mass Flux
Determines the mass entering the aftertreatment element
Inlet Gas
Temperature
Determines the temperature of the gas flux entering the

aftertreatment element.
Inlet Gas Fractions Determines the mass (or mole) fractions of all the gas
species defined
Inlet Solid Mass
Fractions
250
Determines the mass flux of the solid species as a

fraction of the gas mass flux
CAT/PF
Monolith
Geometry
CAT/PF
Friction
CAT/PF
Solid
Properties
CAT/PF
Radial
Heat Loss
Conditions
Outlet Pressure
Determines the pressure at the outlet of the

aftertreatment element
Monolith Volume
Determines the volume of the monolith comprising both,

the volume of the gas phase and the volume of the solid
substrate
Monolith Length
Determines the length of the monolith
Cell density (CPSI)
Determines the cell structure using the number of

2
channels per in
Wall thickness
Determines the thickness of the monolith's walls
Washcoat
thickness
Determines the thickness of the washcoat
Friction Coefficient Determines a friction coefficient in the case of turbulent

flow
Friction Multiplier
Determines a dimensionless factor that considers the

influence of the channel shape in the case of laminar flow
Density
Determines the density of the monolith material
Thermal
Conductivity

material
Specific Heat
Determines the specific heat of the monolith material
External
Heat Transfer
Coefficient
Determines the heat transfer between the shell and the

environment
Thickness, Shell,
Insulation Mat
Determines the thickness of the shell
Thermal
Determines the thermal conductivity of the shell
Conductivity, Shell,
Insulation Mat
CAT
Reactions
PF
Physical
Properties
Environment
Temperature
Determines the temperature of the environment
Conversion
Reactions
Determines the application of conversion model. Predefined reaction models can be chosen and adapted.
Surface Storage
Determines the application of surface storage

mechanisms. Pre-defined reactions can be chosen and
adapted by the user.
Density, Soot
Determines the packing density of the soot
Migration Constant Determines the impact of soot migration due to

convective transport
Wall Permeability
Determines the permeability of the filter wall
Soot Permeability
Determines the permeability of the soot bed
Soot Mass
Determines a volume specific soot mass that is used as

initial conditions for all soot balances
251
PF
Reactions
Regeneration
Modes
Determines the application of pre-defined regeneration

modes. It can be chosen between bare-trap, fuel additive,
NO2 and catalytically supported NO2 regeneration.
5.1.12. Best Practice

In general, speed-up and stability of simulations are antagonists. Speed-up is often reached
through model reduction and simplification, while at the same time stability is lost when the
resulting model is not capable anymore to handle the applied boundary conditions and transience
resulting from model physics and chemistry.
Both aspects the simulation time and the model stability are influenced by the simulation
model set-up on the one hand and the solver settings on the other hand. In the below sections
selected model and solver input is presented, that definitely influences speed-up and stability.
5.1.12.1. Simulation Model Set-up
In order to ensure fast and at the same time stable simulations there are certain things to be
considered during set-up of the BOOST Aftertreatment simulation model that are comprised in
this section. The sections for the input data regarding the Aftertreatment components offer typical
values and ranges for most of the input data. Dependent on the actual simulation model some
inputs need to get special attention and are to be chosen thoroughly.
General Remarks
A smaller number of grid points speeds up the simulation, whereas increasing the number of
grid points leads to higher stability.
For multi-component systems, i.e. simulation models with more than one exhaust
aftertreatment component, the most stable flow solution has been detected for
homogeneous axial discretization cell length. This means that the mean axial discretization
cell lengths of all components have the same order of magnitude. The reason is of
numerical nature: the BOOST Aftertreatment solver makes use of matrix inversion
techniques. The subject matrix is the so called Jacobian, which is the first derivative of
the system state with respect to the system solution state (temperature, pressure, species
concentrations). As the single components are discretized in axial direction, the system
state comprises all the states of the different axial discretization cells, and eventually the
Jacobian contains entries for each axial discretization cell and their numerical relationship.
The latter one simply reflects the physical processes between two axial discretization cells.
As a matter of fact, the geometrical information of the system is also considered in the
calculation of the Jacobian. Strongly inhomogeneous discretization now can lead to an illconditioned Jacobian, especially when the system is experiencing high transience and stiff
kinetics. Such an ill-conditioned system is hard to solve, if at all. In contrast to that more or
less homogeneous axial discretization improves the Jacobians conditioning and therefore
stabilizes the entire simulation. As a side effect, the computation time is decreased as well,
because the solver is not forced to do so many steps in order to converge.
If transient inlet/outlet boundary conditions are applied that result from experimental data, it
if very useful to pre-process these data before loading them in the BOOST Aftertreatment
model. Usually experimental data show noise which superposes the main effect, for
example a temperature rise. This noise can be eliminated by applying the running average
method to the experimental data.
It is also very helpful to specify the initial solid temperatures of the various components as
the inlet gas temperature at simulation start time. Of course, this is obsolete if this heat-up/
cool-down is really intended to be modeled.
Catalyst
In order to decrease computation time, it is always helpful to decrease the number of grid
points. Anyhow due to experience a number of 10 to 15 works best in most of the cases. For
non-reactive catalysts this number can even by decreased. If instability is detected it should
be increased, especially when for example nearly all of the conversion occurs at the catalyst
252
front and/or when the reaction mechanism also contains surface storage reactions which
lead to higher transience in the conversion behavior it is good to increase the number of grid
points and choose a grid shape factor smaller 1.0 (for example 0.8).
The presented pre-defined reaction mechanisms with their default parametrization have
been validated for specific washcoats as presented in the mentioned references.
Particulate Filter (PF)
If the PF element is used as a simple pressure drop element only the number of grid points
that typically leads to stable simulation is around 20-25. As soon as kinetics is enabled in the
PF the number of grid points should be increased and experience shows that 50 is a good
value. A larger number than 80 is known to be unsuitable due to very high computational
effort and increasing instability resulting in multi-component systems from inhomogenous
axial discretization lengths leading to an ill conditioned Jacobian matrix.
A grid shape factor of 1.0 has been experienced as to give the most stable solution.
5.1.12.2. Aftertreatment Solver Settings
There are several possibilities to influence the solver performance. The below section
summarizes recommendations how some solver characteristics can be set in order to decrease
simulation time and increase stability.
General Remarks
The smaller the time step the slower the simulation due to more post-processing calls (i.e.
calculation and storage of results), whereas a larger time step can lead to instabilities,
especially when
a. the kinetics is very stiff,
b. highly transient inlet conditions challenge the PF flow solver.
For very stiff problems the solver option Enable High-Robustness Option at Simulation |
Control | Aftertreatment Analysis might lead to more stability. The main problems targeted
with that option are
a. Freezing: the solver seems to do nothing, but actually the solver is using very small
time steps, that are far below the provided User time step (Simulation | Control |
Aftertreatment Analysis) or DLL time step (set in external application SimuLink, NI
Veristand, ...),
b. Convergence Failure: the solver diverged, for example due to very stiff system.
Note: An ill-conditioned Jacobian cannot be solved easier using the HighRobustness option.
c. The applied solver tolerances of the BOOST Aftertreatment solution variables
(temperature, pressure, species concentrations) have been chosen with high care. If for
whatsoever reason the tolerances need to be adjusted, this can be done at Simulation
| Control | Aftertreatment Analysis | Solver Options. The pre-defined tolerances
are divided by the entered value; therefore values smaller 1.0 lead to more loose
tolerances, whereas values larger 1.0 lead to stricter tolerances.
User Defined Parameter
The below table summarizes User Defined Parameters that allow additionally to the GUI input
to influence the solver configuration and adjust other component parameter. The User Defined
Parameters are grouped by component.
Parameter Key
Value
Description
ATM Solver
ATM_DISABLE_NAN_CHECK YES / NO
After each successful solver

time step the solution vector
is checked for NaN. In order
253
Parameter Key
Value
Description
save computation time this
check might be disabled.
ATM_SET_NR_FAILSKIP
number
Change the number of

allowed solver failure.
Some failure are repairable,
thats why a number > 1 is
suggested. Default is 20.
ATM_SOLVER_DFLT_OPT
ON / OFF
With BOOST v2009.1

enhancements in the solver
performance have been
introduced that led to
significant speed-up. However
in some cases lower stability
might occur. By enabling
the solver configuration
(ON) before v2009.1 the
simulation time will be in
general significantly slower,
but might be more stable on
the other side.
ATM_DLL_SOLVER_OSETTINGS
YES / NO
With BOOST v2011.1

enhancements in the solver
performance regarding
DLL applications have
been introduced that led to
significant speed-up. However
in some cases lower stability
might occur. By enabling the
solver configuration (YES)
before v2011.1 the simulation
time will be in general slower,
but might be more stable on
the other side.
ATM_CONG_TOLFACTOR*<Index>
>1.0: stricter
<1.0: looser
Change the tolerance applied

to the continuity equation in
element <Index>.
ATM_UPDATE_THERMDAT
FCN / TIMELOOP
Update thermal properties

in each solver time step or in
User defined time step only. In
order to gain speed-up choose
TIMELOOP.
ATM_UPDATE_TRANDAT
FCN / TIMELOOP
Update transport properties

TIMELOOP.
ATM_UPDATE_DIMLESS_NUMBERS
FCN / TIMELOOP
254
Update dimensionless
numbers (i.e. Re, Pr, Nu, )
Parameter Key
Value
Description
TIMELOOP.
ATM_UPDATE_SOLID_PRPS FCN / TIMELOOP
Update substrate properties

TIMELOOP.
ATM_MIMIC_DLLMODE
Using this User Defined

Parameter in a BOOST
standalone run the conditions
and solver configuration
that are present in DLL
applications are emulated.
The goal is to speed-up and/
or stabilize the simulation
model before running it in
the real DLL application,
because the model can be
adjusted in a more convenient
way. Within that emulation
the User can adjust the
model according to the
recommendations described
above. The following modes
are available:
mode = 0: off; standalone
BOOST AT simulation
mode = 1: S-Function
mode = 2: NI Veristand
mode = 3: CRUISE link
mode
Note: As the
DLL application is
emulated only with
respect to solver
settings, boundary
conditions and/
or actuation of
any parts of the
model need to be
defined within the
BOOST model
via Aftertreatment
Boundary and with
help for example
of the Formula
Interpreter element.
ATM_SOLVER_MAX_STEPSIZEtimestep
Change the maximum

timestep (seconds) applied
solver time step to a fixed
255
Parameter Key
Value
Description
value. The time step to
be taken by the solver is
estimated internally in two
different steps. In the first
one the maximum possible
time step is determined by
analyzing the event horizon,
in the second one the current
time step is set based on
the history of integration and
limited by the maximum solver
time step. The maximum
solver time step is in general
variable in pure simulations
and shouldnt be adjusted
if not for strong reasons. In
case of DLL applications the
maximum time step cannot
be estimated due to missing
information about the event
horizon. Therefore it might
be helpful in such cases to
limitate the maximum solver
time step.
Catalyst
ATM_CAT_HOMREAC_ENERSPLIT
0.0 <= x <= 1.0
When simulating
homogeneous gas phase
reactions in the catalyst solver
stability is increased by adding
a certain fraction x of enthalpy
rate to the solid phase.
Particulate Filter
ATM_DPF_REFINE_FLOW_SOLUTION
>1.0: stricter
<1.0: looser
Change the velocity tolerance

for PF Flow Solver
ATM_DPF_NR_DEPOS_SUBSTEPS
number

iterations for the soot balance
in the PF Flow Solver.
ATM_DPF_MOMENTUM_CORR_FAC
0.0 <= factor <= 1.0
Change the factor to scale

the momentum correction in
the inlet channel momentum
balance equation in the PF
Flow solver. A value of 0.0
means the correction is
disabled.
Aftertreatment Pipe
ATM_PIP_GRIDSHAPE*<Index>value
256
Specify the value of the grid

shape factor of Pipe <Index>.
Compare definition of grid
Parameter Key
Value
Description
shape factor in Catalyst
element for reference.
ATM_PIPE_SET_ITERATIONS number

iterations used in solving
the multi-layered wall model
(Variable Wall Temperature).
Aftertreatment Injector
ATM_INJ_NRDIFFCELLS*<Index>
number
Change the number of axial

discretization cells in the
diffusion zone of Injector
<Index>.
ATM_INJ_NRINJCELLS*<Index>number
Change the number of axial

discretization cells in the
injection zone of Injector
<Index>.
ATM_INJ_PIPELENGTH*<Index>
length
Set the axial length of the

pipe representing the Injector
<Index>.
ATM_INJ_COPYDSPIPE*<Index>
YES / NO
Enable / disable copying the

properties of an attached
downstream pipe to the pipe
representing the Injector
<Index>. Note: the diameter is
assumed to be constant and is
equal to the pipe diameter at
inlet.
Aftertreatment Boundary
ATM_REFINED_BND
number
ATM_SOAK_DETECTORLIMIT value
Apply refined and equidistant

boundary tables. The provided
number is the number of table
points.
Soak phases in transient
inlet conditions are handled
in a special way. The solver
assumes a minimum massflow
below which soak is assumed.
The value of this minimum
massflow (kg/s) can be
changed; the default value is
1.0E-07 kg/s.
CRUISE - BOOST Aftertreatment - Link

ATM_BAC_ENABLE_ARBMODEL
YES / NO
The CRUISE - BOOST AT

link allows mainly two types
of aftertreatment models:
a single catalyst (oxidation
catalyst) or a single PF. Using
this User Defined Parameter
257
Parameter Key
Value
Description
it is possible to run arbitrary
BOOST Aftertreatment models
in CRUISE.
5.2. Databus Channels

The aftertreatment components offer different sensor and actuator channels to be accessed by
the control elements. These databus channels are presented in this section.
5.2.1. Aftertreatment Boundary Databus Channels

Inlet Boundary Databus Channels:
Sensor Channel
Submenu
Unit
Description
Pressure
Pa
Absolute pressure at the inlet.
Actuator Channel
Submenu
Unit
Description
Temperature
Temperature at the inlet.
Massflow
kg/s
Total inlet mass flux.
Engine A/F Ratio
Engine Air/Fuel Ratio at inlet.
Engine Lambda
Engine lambda at inlet. A

definition of lambda according to
page [95]
Brinkmeier [10
] is assumed;
page [98]
cf. also Eq.320
.
Gas Species Fraction <x>
Gas Species
Fraction
Fraction of the inlet mass flux

allotted for gas species <x>.
Fraction of the inlet mass flux

allotted for solid species <x>
(C(S)).
Unit
Description
Solid Species Fraction <x> Solid Species

Fraction
Fraction of the mass flux allotted

for solid species <x> (C(S)).
Lambda ICVT
Engine lambda at outlet

page
according to Brinkmeier [10
[95]
page [98]
]; cf. also Eq.320
.
Actuator Channel
Submenu
Unit
Description
Pressure
Pa
Absolute pressure at the outlet.
Temperature
Temperature at the outlet

(Adiabatic Backflow: off).
Massflow
kg/s
Total outlet mass flux (Adiabatic

Backflow: off).
Gas Species Fraction <x>
Gas Species
Fraction
Fraction of the outlet mass flux

allotted for gas species <x>
(Adiabatic Backflow: off).

Fraction
Outlet Boundary Databus Channels:

Sensor Channel
258
Submenu
Fraction
Fraction of the outlet mass flux

allotted for solid species <x>
(C(S)) (Adiabatic Backflow: off).
5.2.2. Catalyst Databus Channels

Sensor Channel
Submenu
Unit
Description
Mean Temperature
Mean substrate temperature of

the element at each time point.
Max Temperature
Highest substrate temperature in

the entire element at each time
point.
Min Temperature
Lowest substrate temperature in

point.
Max Temperature Gradient -
Maximum spatial temperature

gradient in the whole converter
at each time point, i.e. the
maximum temperature difference
between adjacent grid cells
divided by the first cell's length.
Outlet Massflow
Flow
kg/s
Total gas mass emerging at the

outlet per time unit.
Outlet Temperature
Gas temperature at the outlet.
Overall Pressure Drop
Flow
Pa
Difference between absolute

pressure at element's inlet and
outlet.
Outlet Gas Species Mole

Fraction <x>
Outlet Gas Species Mole Fraction
Molar fraction of the respective

gas species <x>.
Molar fraction of gas species

<y> at axial point <x>, where x
is one of five measuring points
whose axial positions are:
0.0, 0.25, 0.5, 0.75 and 1.0,
respectively.
Gas Species Mole Fraction Gas Species Mole

Pnt<x> <y>
Fraction
Outlet Gas Species Mass

Fraction <x>
Outlet Gas Species Mass Fraction
Overall Gas Species

Conversion <x>
Overall Gas
Species
Conversion
Overall conversion of gas

species <x>.
Cumulative Outlet Species

Massflow <x>
Cumulative Outlet
Species Massflow
kg
Integrated result of the outlet

mass flux of species <x>
summarized from the beginning
Mass fraction of gas species <x>

at the outlet.
259
of the simulation up to the
current time point:
260
Mean GHSV
Flow
1/s
Volume flux of the gas divided

by the entire volume of the
element.
Inlet Pressure
Pa
Gas Temperature Pnt<x>
Gas Temperature
(5 Points)
Temperature of the gas at

axial point x, where x is one of
five measuring points evenly
distributed over the element's
length (axial positions: 0.0, 0.25,
0.5, 0.75, 1.0).
Solid Temperature Pnt<x>
Solid Temperature
(5 Points)
Temperature of the solid at

0.5, 0.75, 1.0).
Outer Wall Temperature

Pnt<x>
Outer Wall
Temperature (5
Points)
Temperature of the outermost

layer (Variable Wall Temperature
Model) of the wall at axial point x,
where x is one of five measuring
points evenly distributed over the
element's length (axial positions:
0.0, 0.25, 0.5, 0.75, 1.0).
Inlet Gas Phase Heat

Capacity
Inlet Gas
Properties
J/(kgK)
Heat capacity of the gas at the

inlet.
Inlet Gas Phase Enthalpy
Inlet Gas
Properties
J/kg
Enthalpy of the gas phase at the

inlet.
Inlet Gas Phase Molar

Mass
Inlet Gas
Properties
kg/kmol
Molar mass of the gas phase at

the inlet.
Inlet Gas Phase Density
Inlet Gas
Properties
kg/m
Density of the gas phase at the

inlet.
Outlet Gas Phase Heat

Capacity
Outlet Gas
Properties
J/(kgK)

outlet.
Outlet Gas Phase

Enthalpy
Outlet Gas
Properties
J/kg

outlet.
Outlet Gas Phase Molar

Mass
Outlet Gas
Properties
kg/kmol

the outlet.
Outlet Gas Phase Density
Outlet Gas
Properties
kg/m

outlet.
Mean Surface Fraction
Ce2O3(S)
Mean Surface
Fraction
Overall fraction of catalytic

surface covered by species
Ce2O3(S) (Pre-defined TWC
model, Reactions 10-13).

CeO2(S)
Mean Surface
Fraction

CeO2(S) (Pre-defined TWC

Rh(S)
Mean Surface
Fraction

Rh(S) (Pre-defined TWC model,
Reactions 14-19).

RhO(S)
Mean Surface
Fraction

RhO(S) (Pre-defined TWC

BaCO3(S)
Mean Surface
Fraction

BaCO3(S) (Pre-defined TWC
model, Reactions 20 & 21).

Ba(NO3)2(S)
Mean Surface
Fraction

Ba(NO3)2(S) (Pre-defined TWC
model, Reactions 20 & 21).

Me(S)
Mean Surface
Fraction

Me(S) (Pre-defined SCR
Transient model, Reactions 2 &
3).

Me-NH3(S)
Mean Surface
Fraction

Me-NH3(S) (Pre-defined SCR
Transient model, Reactions 2 &
3).
Mean Reaction Rate <x>
Mean Reaction
Rate
kmol/
3
(m s)
Mean rate of reaction <x> of

Pre-defined SCR Transient
model, with enabled reaction
number <x> (x=1-10, rate per
total catalyst volume).
Surface Fraction MeNH3(S) Pnt<x>
Surface Fraction (5 points)
Fraction of catalytic surface

covered by species Me-NH3(S)
in one of five equal-sized
adjacent regions (Pre-defined
SCR Transient model, Reactions
2 & 3).

User<x>
Mean Surface
Fraction

surface covered by the <x>th
surface species, where x=1-10.
Surface species are numbered
261
continuously for all user
mechanisms in order of their
appearance (AUCI or Fortran
user coding).
262
Surface Fraction User<x>

Pnt<y>
Surface Fraction (5 points)
Fraction of catalytic surface

covered by the <x>th surface
species, where x=1-6, in one of
five (<y>) equal-sized adjacent
regions. Surface species are
numbered continuously for
all user mechanisms in order
of their appearance (AUCI or
Fortran user coding).
Inlet NH3/NOx ratio
Provides the ratio of NH3 mole

fraction to NOx mole fraction (=
NO + NO2) at the Catalyst inlet.
If neither NH3 nor NO and NO2
are present in the gas phase the
sensor channel value is zero.
Inlet NO2/NOx ratio
Provides the ratio of NO2 mole

fraction to NOx mole fraction
(= NO + NO2) at the Catalyst
inlet. If neither NO2 nor NO are
present in the gas phase the
sensor channel value is zero.
Actuator Channel
Submenu
Unit
Description
Wall Heat Source All
Allows to introduce heat

into the wall over the whole
aftertreatment element's length.
Wall Heat Source Zone<x> Wall Heat Source

By Zone
Allows to introduces heat into

the wall into zone x, where x=1-5
corresponds to five adjacent
zones one fifth of the total length,
each.
Ambient Wall Temperature -
Sets the ambient temperature.
Ambient Velocity
m/s
Sets the velocity of the ambient

gas.
General Catalytic Reaction Rate Multiplier
Sets a dimensionless factor by

which all catalytic reaction rates
are multiplied.
Conversion Of Species
<X>
Actuates the conversion of

the indicated species "X" in a
map-based conversion catalyst.
Precondition for the usage of this
actuator channel is an already
generated conversion map
for that species in the catalyst
element; here any input will be
overruled, if the actuator channel
Conversion Of
Species
for that particular species is
connected to the catalyst. Any
actuator channel value will be
cut to the range (0,1). Using
the available control elements
(e.g. Engine Interface, Formula
Interpreter, Matlab DLL, ...)
arbitrary conversion maps can
be defined in addition to the
available conversion maps at the
catalyst element.
5.2.3. Particulate Filter Databus Channels

Sensor Channel
Submenu
Unit
Description
Mean Temperature

Max Temperature

point.
Min Temperature

point.
Max Temperature Gradient -

gradient in the whole converter
at each time point, i.e. the
maximum temperature difference
between adjacent grid cells
divided by the first cell's length.
Outlet Massflow
Flow
kg/s

Outlet Temperature
Gas temperature at the outlet.
Flow
Pa

outlet.
Outlet Gas Species Mole

Fraction <x>
Outlet Gas Species Mole Fraction
Molar fraction of the respective

gas species <x>.
Mean GHSV
Flow
1/s
Volume flux of the gas divided

by the entire volume of the
element.
Inlet Pressure
Pa
Soot Mass
kg
Total soot mass in the

particulate filter.
Inlet Soot Massflow
kg/s
Soot mass entering the

particulate filter per time unit.
Gas Temperature
(5 Points)

263
0.5, 0.75, 1.0).
264
Solid Temperature Pnt<x>
Solid Temperature
(5 Points)
Temperature of the solid at

0.5, 0.75, 1.0).

Pnt<x>
Outer Wall
Temperature (5
Points)

0.0, 0.25, 0.5, 0.75, 1.0).

Capacity
Inlet Gas
Properties
J/(kgK)

inlet.
Inlet Gas
Properties
J/kg

inlet.

Mass
Inlet Gas
Properties
kg/kmol

the inlet.
Inlet Gas
Properties
kg/m

inlet.

Capacity
Outlet Gas
Properties
J/(kgK)

outlet.
Outlet Gas Phase

Enthalpy
Outlet Gas
Properties
J/kg

outlet.

Mass
Outlet Gas
Properties
kg/kmol

the outlet.
Outlet Gas
Properties
kg/m

outlet.
Actuator Channel
Submenu
Unit
Description


By Zone

each.
Ambient Velocity
m/s

gas.
General Catalytic Reaction Rate Multiplier
Sets a dimensionless factor by

which all catalytic reaction rates
are multiplied.
5.2.4. Aftertreatment Pipe Databus Channels

Sensor Channel
Submenu
Unit
Description
Mean Temperature

Max Temperature

point.
Min Temperature

point.
Outlet Massflow
Flow
kg/s

Gas Temperature
(5 Points)

0.5, 0.75, 1.0).

Pnt<x>
Outer Wall
Temperature (5
Points)

0.0, 0.25, 0.5, 0.75, 1.0).

Capacity
Inlet Gas
Properties
J/(kgK)

inlet.
Inlet Gas
Properties
J/kg

inlet.

Mass
Inlet Gas
Properties
kg/kmol

the inlet.
Inlet Gas
Properties
kg/m

inlet.

Capacity
Outlet Gas
Properties
J/(kgK)

outlet.
Outlet Gas Phase

Enthalpy
Outlet Gas
Properties
J/kg

outlet.

Mass
Outlet Gas
Properties
kg/kmol

the outlet.
Outlet Gas
Properties
kg/m

outlet.
265
Inlet Reynolds Number
Reynolds number at the inlet.
Actuator Channel
Submenu
Unit
Description


By Zone

each.
Gas Heat Source All
Allows to introduce heat directly

into the gas over the whole
Gas Heat Source Zone<x> Gas Heat Source

By Zone
Allows to introduces heat

directly into the gas into zone x,
where x=1-5 corresponds to five
adjacent zones one fifth of the
total length, each.
Ambient Velocity
m/s

gas.
Inlet Friction Multiplier
Dimensionless factor to
influence the Darcy factor at the
inlet (e.g. to simulate a certain
surface roughness).
5.2.5. Aftertreatment Injector Databus Channels
266
Sensor Channel
Submenu
Unit
Description
Inj. Massflow
kg/s
Total injected mass per time

unit.

Capacity
Inlet Gas
Properties
J/(kgK)

inlet.
Inlet Gas
Properties
J/kg

inlet.

Mass
Inlet Gas
Properties
kg/kmol

the inlet.
Inlet Gas
Properties
kg/m

inlet.

Capacity
Outlet Gas
Properties
J/(kgK)

outlet.
Outlet Gas Phase

Enthalpy
Outlet Gas
Properties
J/kg

outlet.

Mass
Outlet Gas
Properties
kg/kmol

the outlet.
3
Outlet Gas
Properties
kg/m

outlet.
Actuator Channel
Submenu
Unit
Description
Inj. Massflow
kg/s
Total injected mass per time

unit.
5.2.6. Solver Databus Channels

For the Aftertreatment Solver the following sensor and actuator channels are available. In order
to connect one of the databus channels select "Global" as Element in the related input pages of
the Control elements.
Sensor Channel
Unit
Description
Time
Provides the current simulation time.
Realtime Factor
Provides the current realtime factor

of the simulation.
Actuator Channel
Unit
Description
Operation Control
Send information about current engine

state:
'Engine On' set value to 1.
'Engine Off' set value to 0.
page [300]
5.3. Simulation Results

In this section the available simulation results of the individual components are described.
5.3.1. Catalyst Results

All data from the aftertreatment analysis simulations are given as transient values.
The availability of the results listed below is directed by the "Type of Results" setting on the
element's Results Specification page. There are three main results levels standing for an
increasing number of results: Reduced, Standard and All.
The results grouped under "Reduced (Mean and Outlet values)" are a minimal set of results,
thus, all of the levels higher than "Reduced" include the reduced results.
Results not marked as Reduced are generally axially resolved, i.e. they refer to local values
associated with a given output cell/spatial position. The spatial position is part of the folder
name and the curve name.
Each of the special results groups "Standard, Properties", "Standard, Fluxes" and "Standard,
Sources" comprises the Standard results augmented by an extra set of results marked as
Property, Flux and Source, respectively, in the Availability column.
The results type "All" comprises all of the applicable results in the table (i.e. also properties,
fluxes and sources). Results marked as Extended in the Availability column are only shown
when this results type ("All") was selected (i.e. they are not in any of the other results
subsets).
Result Name
Unit
Description/Definition
Availability
Maximum Temperature

point.
Reduced
Minimum Temperature
Lowest substrate temperature in the Reduced

entire element at each time point.
267
Mean Temperature
Mean substrate temperature of the

element at each time point.
This is the mean substrate
temperature at each time point,
calculated by summing up the
substrate temperature in each cell
weighted by its share of the total
converter volume.
Reduced
Maximum Temperature
Gradient
K/m

gradient in the whole converter at
each time point, i.e. the maximum
temperature difference between
adjacent grid cells divided by the
first cell's length.
Reduced
Position of Maximum
Gradient
Relative location of the Maximum

Temperature Gradient in the
catalyst (i.e. the midpoint of the cell
exhibiting that gradient).
Reduced
Mean GHSV (Gas Hourly

Space Velocity)
Hz
Volume flux of the gas divided by

the entire volume of the element:
Reduced
The Mean GHSV is the sum of the

individual cells' GHSVs weighted
by each cell's volume, at each time
point. It is a measure of how often
the gas volume of the converter is
replaced per time unit.
268
Mean GHSV at Norm

Conditions
Hz
The Mean GHSV (see above), but

Reduced
evaluated at a temperature of 273 K
and a pressure of 1.013 bar.
Inlet Redox Ratio
Inlet RR is the amount of oxygen

Reduced
required for full oxidation of carbon
and hydrogen divided by the amount
oxygen available in the gas-phase.
page [98]
Refer to Eq.318
.
is the amount of oxygen

available in the gas-phase divided
by the amount of oxygen required
for full oxidation of carbon and
hydrogen.
page [98]
Refer to Eq.319
.
Reduced
Inlet Engine Lambda
Evaluated according to Brinkmeier

page [95]
[10
], where a fuel CHx ratio of
x=1.814 is assumed and the mole
fraction of oxygen in air is assumed
to be 0.2095.
page [98]
Refer to Eq.320
.
Reduced
Converter Pressure Drop
Pa

outlet.
Reduced
Ambient Temperature
Temperature of the ambient gas

around the element.
Reduced
Radiation Sink Temperature
Temperature of the radiation sink

around the element (Variable Wall
Temperature Model).
Reduced
Cumulative Inlet Heat Flow
Integrated result of the inlet heat

Reduced
flow summarized from the beginning
of the simulation up to the current
time point.
Cumulative Outlet Heat Flow
Integrated result of the outlet heat

Reduced
time point.
Mean Continuity Source
kg/(m s)
Mean Energy Source
Mean value of all gas phase mass

sources throughout the converter at
each time point.
Source
W/m
Mean value of all gas phase energy

sources due to chemical reactions
throughout the converter at each
time point.
Source
Overall Conversion
The overall conversion C of the

Reduced
species i is derived from its inlet and
outlet mass fractions at each time
step of the calculation:
Overall Conversion molebased
The mole-based conversion is the

Reduced
overall conversion discussed above
evaluated with mole fractions, rather
than mass fractions.
Cumulative Mass Flux In
kg
Integrated result of the inlet

Reduced
species fluxes summarized from the
beginning of the simulation up to the
current time point:
269
270
Cumulative Mass Flux Out
kg

Reduced
current time point:
Gas Wall Heat Flow
Mean heat transfer from the gas to

the wall throughout the element at
each time point.
Cumulative Gas Wall Heat

Flow
Integration of the result above,

Reduced
from the beginning of the simulation
up to the current time point. This
resembles the energy transferred
from the gas to the wall.
Overall Wall-Amb Heat Flow
Heat flow from the wall to the

Reduced
ambient summed-up over the
entire element outer surface and
considering convective and radiation
heat losses.
Convec Wall-Amb Heat Flow
Convective heat flow from the wall

to the ambient summed-up over
the entire element's outer surface.
(Variable Wall Temperature Model)
Reduced
Radiat Wall-Amb Heat Flow
Radiation heat flow from the wall

Reduced
Overall Cumulative Wall-Amb

Heat Flow
Cumulated heat flow from the wall

Reduced
to the ambient summed-up over the
entire element's outer surface and
heat losses.
Reduced
Convec Cumulative Wall-Amb J

Heat Flow
Cumulated convective heat flow

from the wall to the ambient
summed-up over the entire
element's outer surface. (Variable
Wall Temperature Model)
Reduced
Radiat Cumulative Wall-Amb

Heat Flow
Cumulated radiation heat flow from

the wall to the ambient summedup over the entire element's outer
Reduced
surface. (Variable Wall Temperature
Model)
Overall External Heat Source
External heat source added to the

element's solid substrate summedup over the entire substrate volume.
Wall-Ambient Heat Trans

Coeff
W/(m K)
Heat transfer coefficient of the wall- Reduced

ambient heat transfer. (Variable Wall
Temperature Model)
Nusselt Overall
Ratio of overall convective heat

transfer to conductive heat transfer
of the wall-to-ambient heat transfer.
Reduced
Prandtl
Dynamic viscosity multiplied with

heat capacity divided by heat
conductivity of the ambient fluid
surrounding the element. (Variable
Reduced
Grashof
Ratio of the buoyancy force to the

viscous force acting on the ambient
fluid surrounding the element.
Reduced
Reynolds
Fluid velocity multiplied with

characteristic length divided
by kinematic fluid viscosity of
the ambient fluid surrounding
the element. (Variable Wall
Temperature Model)
Reduced
Nusselt Free Convection
Ratio of free convective heat

of the wall to ambient heat transfer.
Reduced
Reduced
Nusselt Laminar Forced Conv -
Ratio of laminar forced convective

Reduced
heat transfer to conductive heat
transfer of the wall to ambient heat
transfer. (Variable Wall Temperature
Model)
Nusselt Turbulent Forced

Conv
Ratio of turbulent forced convective Reduced

Model)
Nusselt Forced Convection
Ratio of overall forced convective

Reduced
Model)
Overall Surface Density
mol/m
Amount of moles per surface unit

that can be stored at a specific
surface site. (Pre-defined or
AUCI reaction models having
Reduced
271
surface sites; for the latter case,
result "Storage site densities"
must be enabled under "Model
Encapsulation")
272
Overall Surface Fraction
Mean fraction that a given surface

species covers of a given surface
site. (Pre-defined or AUCI reaction
models having surface sites; for
the latter case, result "Storage site
species fractions" must be enabled
under "Model Encapsulation")
Reduced
Overall Surface Loading
kg
Total mass of a given surface

species in a converter. (Predefined or AUCI reaction models
having surface sites; for the latter
case, result "Storage site species
loadings" must be enabled under
"Model Encapsulation")
Reduced
Mean Species Source
kg/(m s)
Local species reaction rates are

summarized over all reactions and
converted from moles to mass.
Mean value of all local sources
time point.
Source
Mean Reaction Rate
kmol/
3
(m s)
Mean value of all local rates of

a certain reaction throughout the
converter at each time point.
Source
Gas Temperature
Temperature of the gas phase.
Standard
Solid Temperature
Axially resolved temperature of the

solid substrate.
Standard
Wall Temperature
Axially resolved temperature of

each wall layer (i.e. radial grid
point of the wall). (Variable Wall
Temperature model)
Standard
Velocity
m/s
Interstitial velocity inside the

Standard
channels of the catalyst. In case
of a particulate filter the velocity
inside the channels of the surrogate
catalyst (monolith with removed
plugs).
Pressure
Pa
Absolute pressure at each axial

output point.
Standard
Mass Fraction
kg/kg
Gas species mass fractions at each

axial output point.
Standard
Mole Fraction
mol/mol
Gas species molar fractions at each

axial output point.
Standard
Redox Ratio
See Inlet Redox Ratio
page [
Standard
Excess Oxygen Ratio
See Inlet Excess Oxygen Ratio

]
.
page
Standard
page [
Engine Lambda
See Inlet Engine Lambda
Surface Fraction
Fraction of a given surface site

Standard
which is occupied by a given surface
species, at each axial output point.
Surface Loading
kg/m
Mass Density
Standard
Mass of a given surface species per Standard

total converter volume at each axial
output point (mass based density).
kg/m
Mass based density of the gas

mixture.
Property
Molar Mass
kg/kmol
Average molar Mass of the gas

mixture.
Property
Molar Concentration
kmol/m
Mole based density of the gas

mixture.
Property
Heat Capacity
J/(kgK)
Heat capacity of the gas phase.
Property
Enthalpy
kJ/kg
Enthalpy of the gas phase.
Property
Conductivity
W/(mK)
Thermal conductivity of the gas

phase.
Property
Viscosity
Pas
Viscosity of the gas phase.
Property
Inner Heat Transfer Coeff
W/(m K)
Heat transfer coefficient between

gas phase and solid substrate.
Property
Mass Transfer Coeff
m/s
Mass transfer coefficient between

gas bulk phase and substrate
surface.
Property
Reynolds (Re)
Gas velocity multiplied with

hydraulic diameter divided by kin.
gas viscosity (ratio of inertial to
viscous forces).
Property
Prandtl (Pr)
Dyn. gas viscosity multiplied

with gas heat capacity divided
by gas heat conductivity (ratio of
momentum diffusivity to thermal
diffusivity).
Property
Schmidt (Sc)
Kin. gas species viscosity divided

by gas species diffusion coefficient
(ratio of momentum diffusivity to
mass diffusivity).
Property
Nusselt (Nu)
Gas heat transfer coefficient

multiplied with characteristic length
divided by gas heat conductivity
(ratio of convective to conductive
heat transfer).
Property
Sherwood (Sh)
Gas species mass transfer

coefficient multiplied with
Property
273
characteristic length divided by gas
species diffusion coefficient (ratio
of convective to diffusive mass
transfer).
Peclet Heat Transfer
Peclet number for thermal diffusion

(RePr).
Property
Peclet Mass Transfer
Peclet number for mass diffusion

(ReSc).
Property
External Heat Source
Energy input coming from an

external heat source, axially
resolved.
Property
GHSV
Hz
See Mean GHSV
Mass Flux
kg/s
Gas phase mass flux.
Flux
Species Mass Flux
kg/s
Mass flux of the individual gas

phase species.
Flux
Energy Flux
Enthalpy flux of the gas phase.
Flux
Species Energy Flux
Individual gas species enthalpy flux. Flux
Reaction Rate
kmol/
3
(m s)
Rates of individual chemical

reactions (per total converter
volume).
Source
Rate Continuity
kg/(m s)
Continuity source due to chemical

volume).
Source
Rate Energy
J/(m s)
Rate Species
kg/(m s)
Molar Concentration
kmol/m
Mass Density
Mole Fraction
page [
Energy source due to chemical

Source
reactions, i.e. rate of heat produced/
consumed by the sum of all
chemical reactions (per total
converter volume).
Consumption/production rates
of individual gas species due
to chemical reactions (per total
converter volume).
Source
Molar concentration (= molar

density) of individual gas species
in the washcoat layer. (subfolder
Washcoat Layer)
Extended
kg/m
Mass density of individual gas

species in the washcoat layer.
(subfolder Washcoat Layer)
Extended
Molar fraction of individual gas

species in the washcoat wayer (per
total number of moles in the layer).
(subfolder Washcoat Layer)
Extended
5.3.2. Particulate Filter Results

274
Flux
subsets).
Result Name
Unit
Availability
Maximum Temperature

point.
Reduced
Minimum Temperature

Mean Temperature

converter volume.
Reduced
Maximum Temperature
Gradient
K/m

gradient in the whole converter at
each time point, i.e. the maximum
temperature difference between
adjacent grid cells divided by the
first cell's length.
Reduced
Position of Maximum
Gradient
Relative location of the Maximum

Temperature Gradient in the
catalyst (i.e. the midpoint of the cell
exhibiting that gradient).
Reduced

Space Velocity)
Hz

Reduced
275
276
Mean GHSV at Norm

Conditions
Hz

Reduced
Inlet Redox Ratio

Reduced
page [98]
Refer to Eq.318
.

hydrogen.
page [98]
Refer to Eq.319
.
Reduced
Inlet Engine Lambda

page [95]
[10
to be 0.2095.
page [98]
Refer to Eq.320
.
Reduced
Pa

outlet.
Reduced
Ambient Temperature

around the element.
Reduced

Temperature Model).
Reduced
Inlet Pressure Drop
Pa
Inlet pressure drop of the PF due

to contraction of the flow. Refer to
page [48]
Filter Flow Model
.
Reduced
Outlet Pressure Drop
Pa
Outlet pressure drop of the PF due

to expansion of the flow. Refer to
page [48]
Filter Flow Model
.
Reduced
Inlet Plug Pressure Drop
Pa
Pressure drop contribution of the

flow along the inlet plug. Refer to
page [48]
Filter Flow Model
.
Reduced
Outlet Plug Pressure Drop
Pa
Pressure drop contribution of the

flow along the outlet plug. Refer to
page [48]
Filter Flow Model
.
Reduced
Wall Pressure Drop
Pa
Mean value of the pressure drop of Reduced

the filter wall over the effective filter
page
length. Refer to Filter Flow Model
[48]
.
Soot Depth Pressure Drop
Pa
Mean value of the soot depth layer

Reduced
pressure drop over the effective filter
page
[48]
.
Soot Cake Pressure Drop
Pa
Mean value of the soot cake layer

Reduced
page
[48]
.
Ash Cake Pressure Drop
Pa
Mean value of the ash cake layer

Reduced
page
[48]
.
Inlet Channel Pressure Drop
Pa
Mean value of the inlet channel

Reduced
page
[48]
.
Outlet Channel Pressure

Drop
Pa
Mean value of the outlet channel

Reduced
page
[48]
.
Pa
Overall Pressure Drop of the

Converter.
Overall Soot Mass
kg/m
Overall soot mass given as a

Reduced
volume specific value, where the
overall volume of the filter is used as
reference.
Overall Soot Mass (abs)
kg
Overall soot mass given as absolute Reduced

value.
Overall Soot Mass (Cake)
kg/m
Overall Cake layer soot mass given

as a volume specific value, where
the overall volume of the filter is
used as reference.
Reduced
Overall Soot Mass (Cake)

(abs)
kg
Overall Cake layer soot mass given

as absolute value.
Reduced
Overall Soot Mass (Depth)
kg/m
Overall Depth layer soot mass given Reduced

as a volume specific value, where
the overall volume of the filter is
used as reference.
Overall Soot Mass (Depth)

(abs)
kg
Overall Depth layer soot mass given Reduced

as absolute value.
Overall Ash Mass (Cake)
kg/m
Reduced
Overall ash mass given as a volume Reduced

specific value, where the overall
277
volume of the filter is used as
reference.
278
Inlet Soot Massflux
kg/s
Inlet Soot Loading
Absolute soot mass flux at the

converter inlet.
Reduced
kg soot per kg inlet gas.
Reduced

each time point.
Source
Source
kg/(m s)
Mean Energy Source
W/m

time point.
Overall Conversion
The overall conversion C of the

Reduced
species i is derived from its inlet and
outlet mass fractions at each time
step of the calculation:
Overall Conversion molebased
The mole-based conversion is the

Reduced
overall conversion discussed above
evaluated with mole fractions, rather
than mass fractions.
kg

Reduced
current time point:
kg

Reduced
current time point:

Reduced
heat losses.

Reduced

Reduced

Heat Flow

Reduced
heat losses.

Heat Flow


Heat Flow
Cumulated radiation heat flow from Reduced

Model)


Coeff
W/(m K)

Temperature Model)
Nusselt Overall

Reduced
Prandtl

Reduced
Grashof

Reduced
Reynolds

Temperature Model)
Reduced
Reduced
Reduced
279
280

Reduced

Reduced
Model)

Conv

Model)

Reduced
Model)
Overall Surface Fraction
Mean fraction that a given surface

species covers of a given surface
site. (Pre-defined or AUCI reaction
models having surface sites; for
the latter case, result "Storage site
species fractions" must be enabled
under "Model Encapsulation")
Reduced
Overall Surface Loading
kg
Total mass of a given surface

species in a converter. (Predefined or AUCI reaction models
having surface sites; for the latter
case, result "Storage site species
loadings" must be enabled under
"Model Encapsulation")
Reduced
Mean Species Source
kg/(m s)
Local species reaction rates are

summarized over all reactions and
converted from moles to mass.
Mean value of all local sources
time point.
Source
Mean Reaction Rate
kmol/
3
(m s)
Mean value of all rates of a certain

Source
reaction throughout the converter at
each time point.
Gas Temperature
Standard
Solid Temperature

solid substrate.
Standard
Wall Temperature

Temperature model)
Standard
Velocity
m/s

Standard
plugs).
Pressure
Pa

output point.
Standard
Mass Fraction
kg/kg

axial output point.
Standard
Mole Fraction
mol/mol

axial output point.
Standard
Redox Ratio
Excess Oxygen Ratio

[
]
.
Engine Lambda
Soot Mass
kg/m
Soot mass given as a volume

reference.
Standard
Soot Mass (abs)
kg
Soot mass given as absolute value.
Standard
page [
Standard
.
page
page [
Standard
Standard
Soot Mass (Cake)
kg/m
Cake layer soot mass given as a

Standard
reference.
Soot Mass (Cake)(abs)
kg
Cake layer soot mass given as

absolute value.
Soot Mass (Depth)
kg/m
Depth layer soot mass given as a

Standard
reference.
Soot Mass (Depth)(abs)
kg
Depth layer soot mass given as

absolute value.
Standard
Ash Mass (Cake)
kg/m
Ash mass given as a volume

reference.
Standard
Soot Height (Cake)
Height of soot cake layer.
Standard
Soot Height (Depth)
Height of soot depth layer.
Standard
Ash Height (Cake)
Height of ash cake layer.
Standard
Inlet Channel Pressure
Pa
Absolute pressure in the Inlet

channel.
Standard
Outlet Channel Pressure
Pa
Absolute pressure in the outlet

channel
Standard
Standard
281
282
Gas density inside the inlet channel. Standard
kg/m
Gas density inside the outlet

channel.
Standard
Inlet Channel Velocity
m/s
Interstitial velocity inside the filter

inlet channel.
Standard
Outlet Channel Velocity
m/s
Interstitial velocity inside the filter

outlet channel.
Standard
Wall Velocity
Wall velocity at each axial output

point divided by the mean wall
velocity.
Standard
Wall Velocity 1
m/s
Velocity of the gas entering the soot

cake.
Standard
Wall Velocity 2
m/s
Velocity of the gas entering the filter

wall.
Standard
Wall Mass Flow 1
kg/s
Wall mass flow in the inlet channel

(neglecting chemical reactions)
Standard
Wall Mass Flow 2
kg/s
Wall mass flow in the outlet channel

(neglecting chemical reactions)
Standard
Surface Fraction
Fraction of a given surface site

Standard
which is occupied by a given surface
species, at each axial output point.
Surface Loading
kg/m
Mass Density
Inlet Channel Density
kg/m
Outlet Channel Density
Mass of a given surface species per Standard

total converter volume at each axial
output point (mass based density).
kg/m

mixture.
Property
Molar Mass
kg/kmol

mixture.
Property
Molar Concentration
kmol/m

mixture.
Property
Heat Capacity
J/(kgK)
Property
Enthalpy
kJ/kg
Property
Conductivity
W/(mK)

phase.
Property
Viscosity
Pas
Property
W/(m K)

Property
Mass Transfer Coeff
m/s

surface.
Property
Reynolds (Re)

Property
viscous forces).
Prandtl (Pr)

diffusivity).
Property
Schmidt (Sc)

mass diffusivity).
Property
Nusselt (Nu)

heat transfer).
Property
Sherwood (Sh)

transfer).
Property

(RePr).
Property

(ReSc).
Property

resolved.
Property
GHSV
Hz
See Mean GHSV
Mass Flux
kg/s
Flux
Species Mass Flux
kg/s
Mass flux of the individual gas

phase species.
Flux
Energy Flux
Flux
Species Energy Flux
Individual gas species enthalpy flux. Flux
Reaction Rate
kmol/
3
(m s)
Rates of individual chemical

volume).
Source
Rate Continuity
kg/(m s)
Continuity source due to chemical

volume).
Source
Rate Energy
J/(m s)
page [
Flux

Source
converter volume).
283
Rate Species
kg/(m s)
converter volume).
Source
5.3.3. Aftertreatment Pipe Results

subsets).
Result Name
Unit
Availability
Maximum Temperature

point.
Reduced
Minimum Temperature

Mean Temperature

converter volume.
Reduced

Space Velocity)
Hz

Reduced

284
Mean GHSV at Norm
Conditions
Hz

Reduced
Inlet Redox Ratio

Reduced
page [98]
Refer to Eq.318
.

hydrogen.
page [98]
Refer to Eq.319
.
Reduced
Inlet Engine Lambda

page [95]
[10
to be 0.2095.
page [98]
Refer to Eq.320
.
Reduced
Pa

outlet.
Reduced
Ambient Temperature

around the element.
Reduced

Temperature Model).
Reduced

Reduced
time point.

Reduced
time point.
kg/(m s)
Mean Energy Source
W/m
Mean value of all gas phase energy Source

throughout the element at each time
point.
kg

Reduced

sources throughout the element at
each time point.
Source
285
current time point:
286
kg

Reduced
current time point:
Overall Friction Coefficient
Total friction (weighted sum of

Turbulent and Laminar Friction
Coefficients).
Reduced
Turbulent Friction Coefficient
Turbulent Friction Coefficient.
Reduced
Laminar Friction Coefficient
Laminar Friction Coefficient.
Reduced
Reynolds
Reynolds number
Reduced
Gas Wall Heat Flow

each time point.
Reduced

Flow

Reduced
Gas-Wall Heat Transfer Coeff W/(mK)
Mean heat transfer coefficient.
Reduced
Nusselt
Nusselt number, ratio of convective

to conductive heat transfer.
Reduced

Reduced
heat losses.

Reduced

Reduced
Heat Flow

Reduced
heat losses.

Heat Flow


Heat Flow

Model)


Coeff
W/(m K)

Temperature Model)
Nusselt Overall

Reduced
Prandtl

Reduced
Grashof

Reduced
Reynolds

Temperature Model)
Reduced

Reduced
Reduced
Reduced

Reduced
Model)
287
Conv

Model)

Reduced
Model)
Gas Temperature
Standard
Solid Temperature

solid substrate.
Standard
Wall Temperature

Temperature model)
Standard
Velocity
m/s

Standard
plugs).
Pressure
Pa

output point.
Standard
Mass Fraction
kg/kg

axial output point.
Standard
Mole Fraction
mol/mol

axial output point.
Standard
Redox Ratio
Excess Oxygen Ratio
page [
Standard

]
.
page
Standard
288
page [
Engine Lambda
Mass Density
kg/m

mixture.
Property
Molar Mass
kg/kmol

mixture.
Property
Molar Concentration
kmol/m

mixture.
Property
Heat Capacity
J/(kgK)
Property
Enthalpy
kJ/kg
Property
Conductivity
W/(mK)

phase.
Property
Viscosity
Pas
Property

3
Standard
2
W/(m K)

Property
Mass Transfer Coeff
m/s

surface.
Property
Reynolds (Re)

viscous forces).
Property
Prandtl (Pr)

diffusivity).
Property
Schmidt (Sc)

mass diffusivity).
Property
Nusselt (Nu)

heat transfer).
Property
Sherwood (Sh)

transfer).
Property

(RePr).
Property

(ReSc).
Property

resolved.
Property
GHSV
Hz
See Mean GHSV
Mass Flux
kg/s
Flux
Energy Flux
Flux
Hom. Reaction Rate Energy
J/(m s)
Hom. Reaction Rate Species
kg/(m s)
page [
Flux

Source
converter volume).
Source
289
converter volume).
5.3.4. Aftertreatment Injector Results

subsets).
Result Name
Unit
Availability
Maximum Temperature

point.
Reduced
Minimum Temperature

Mean Temperature

converter volume.
Reduced

Space Velocity)
Hz

Reduced

290
Mean GHSV at Norm
Conditions
Hz

Reduced
Inlet Redox Ratio

Reduced
page [98]
Refer to Eq.318
.

hydrogen.
page [98]
Refer to Eq.319
.
Reduced
Inlet Engine Lambda

page [95]
[10
to be 0.2095.
page [98]
Refer to Eq.320
.
Reduced
Pa

outlet.
Reduced
Ambient Temperature

around the element.
Reduced

Temperature Model).
Reduced

Reduced
time point.

Reduced
time point.
kg/(m s)
Mean Energy Source

each time point.
Source
W/m

time point.
Source
kg

Reduced
current time point:
291
292
kg

Reduced
current time point:
Injection Mass Flux
kg/s
Total injected mass per time unit.
Reduced
Cumulative Injector Mass
kg
Accumulated total mass injected

into the system over time.
Reduced
Mean Wallfilm Temperature
Mean temperature of the wall film.

(Wallfilm model)
Reduced
Total Wallfilm Mass
kg
Total mass stored in the wall film.

(Wallfilm model)
Reduced
Wallfilm Surface
Total surface area of the wall film.

(Wallfilm model)
Reduced
Wallfilm Volume
mm
Total volume of the wall film.

(Wallfilm model)
Reduced
Total Wallfilm Evaporation

Mass Flux
kg/s
Mass evaporating from the wall film

per time unit. (Wallfilm model)
Reduced
Overall Friction Coefficient
Total friction (weighted sum of

Turbulent and Laminar Friction
Coefficients).
Reduced
Turbulent Friction Coefficient
Turbulent Friction Coefficient.
Reduced
Laminar Friction Coefficient
Laminar Friction Coefficient.
Reduced
Reynolds
Reynolds number
Reduced
Gas Wall Heat Flow

each time point.
Reduced

Flow

Reduced
Gas-Wall Heat Transfer Coeff W/(mK)
Mean heat transfer coefficient.
Reduced
Nusselt
Nusselt number, ratio of convective

to conductive heat transfer.
Reduced

Reduced
heat losses.

Reduced

Reduced

Heat Flow

Reduced
heat losses.

Heat Flow


Heat Flow

Model)


Coeff
W/(m K)

Temperature Model)
Nusselt Overall

Reduced
Prandtl

Reduced
Grashof

Reduced
Reynolds

Reduced
Reduced
Reduced
293
Temperature Model)
294

Reduced

Reduced
Model)

Conv

Model)

Reduced
Model)
Gas Temperature
Standard
Solid Temperature

solid substrate.
Standard
Wall Temperature

Temperature model)
Standard
Velocity
m/s

Standard
plugs).
Pressure
Pa

output point.
Standard
Mass Fraction
kg/kg

axial output point.
Standard
Mole Fraction
mol/mol

axial output point.
Standard
Redox Ratio
Excess Oxygen Ratio

[
]
.
Engine Lambda
page [
page [
Standard
.
page
Standard
Standard
3
Mass Density
kg/m

mixture.
Property
Molar Mass
kg/kmol

mixture.
Property
Molar Concentration
kmol/m

mixture.
Property
Heat Capacity
J/(kgK)
Property
Enthalpy
kJ/kg
Property
Conductivity
W/(mK)

phase.
Property
Viscosity
Pas
Property
W/(m K)

Property
Mass Transfer Coeff
m/s

surface.
Property
Reynolds (Re)

viscous forces).
Property
Prandtl (Pr)

diffusivity).
Property
Schmidt (Sc)

mass diffusivity).
Property
Nusselt (Nu)

heat transfer).
Property
Sherwood (Sh)

transfer).
Property

(RePr).
Property

(ReSc).
Property
295

resolved.
GHSV
Hz
See Mean GHSV
Mass Flux
kg/s
Flux
Energy Flux
Flux
Hom. Reaction Rate Energy
J/(m s)
Hom. Reaction Rate Species
kg/(m s)
page [
Property
Flux

Source
converter volume).
converter volume).
Source
5.3.5. Aftertreatment Boundary Results

Inlet Boundary:
Result Name
Unit
Mass Flux
kg/s
Volume Flow
m /s
Inlet gas phase volume flow if input is

enabled at Inlet Aftertreatment Boundary.
Gas Temperature
Pressure
Pa
Absolute pressure at each axial output

point.
Engine A/F Ratio
Inlet Engine Air/Fuel Ratio if input is

enabled at Inlet Aftertreatment Boundary.
Engine Lambda
Inlet Engine Lambda if input of Engine A/

F Ratio is enabled at Inlet Aftertreatment
Boundary.
Engine Lambda SAE-970514
Evaluated according to Silvis [80
Mass Fraction
kg/kg
Gas species mass fractions at the inlet.
Mole Fraction
kmol/kmol
Gas species mole fractions at the inlet.
kg
Integrated result of the inlet species fluxes

summarized from the beginning of the
simulation up to the current time point:
Unit
Outlet Boundary:
Result Name
296
page [98]
].
Mass Flux
kg/s
Gas Temperature
Pressure
Pa
Absolute pressure at the outlet.
Engine Lambda
page
Evaluated according to Brinkmeier [10

], where a fuel CHx ratio of x=1.814 is
assumed and the mole fraction of oxygen
in air is assumed to be 0.2095.
page [98]
Refer to Eq.320
.
[95]
Mass Fraction
kg/kg
Gas species mass fractions at the outlet.
Mole Fraction
kmol/kmol
Gas species mole fractions at the outlet.
kg
Integrated result of the outlet species

fluxes summarized from the beginning of
the simulation up to the current time point:
Overall Conversion
The overall conversion C of the species i is

derived from its mass fractions at the inlet
and the outlet boundary at each time step
of the calculation:
5.3.6. Temperature Sensor Results

All data from the aftertreatment analysis simulation are given as transient values. For each
Sensor Channel selected at the Temperature Sensor a results folder is created which comprises
the following standard results:
Result
Unit
Description
Gas Temperature
Raw gas temperature from the connected

element at the specified axial position.
This temperature is the unaltered
simulation result and input to the
thermocouple calculation (cf. Temperature
page [73]
Sensor Model
).
Gas Velocity
m/s
Velocity of the gas at the axial position at

which the gas temperature is measured.
Gas Density
kg/m
Density of the gas at the axial position at

Gas Heat Capacity
J/(kg.K)
Heat capacity of the gas at the axial

position at which the gas temperature is
measured.
297
Wall Temperature
Temperature of the pipe wall at the axial

measured.
Substrate Temperature
Temperature of the monolith substrate

at the axial position at which the gas
temperature is measured.
Prandtl Number
Prandtl number at the axial position at

Gas Heat Conductivity
W/(m.K)
Heat conductivity of the gas at the axial

measured.
Gas Dynamic Viscosity
Pa.s
Dynamic viscosity of the gas at the axial

measured.
Reynolds Number (Pipe Flow)
Reynolds number of the gas flowing

through the pipe at the axial position at
Reynolds Number (Channel Flow)

through a converter channel at the axial
measured.
Sensor Temperature
Measured gas temperature from the

connected element at the specified axial
position.
Solid Temperature (folder)
Temperature of the temperature sensor in

each computational cell of the temperature
sensor element.
Gas Velocity (folder)
m/s
Gas velocity along the temperature sensor

axis considering the radial flow profile.
Gas Temperature (folder)
Gas temperature along the temperature

sensor axis considering the radial flow
profile.
Local Reynolds Number (folder)

around the temperature sensor along the
temperature sensor axis.
Local Nusselt Number (folder)
Nusselt number along the temperature

sensor axis.
Heat Transfer Coefficient (folder)
W/(m .K)
Convective heat transfer coefficient along

the temperature sensor axis.
5.3.7. Solver Results

The Aftertreatment (ATM) Solver writes certain results related to its performance and stability.
All data from the aftertreatment analysis simulation are given as transient values. The following
standard results are available:
Result
298
Unit
Description
Number of Jacobian Calculations
During the integration of

the balance equation a
Jacobian matrix is calculated.
Depending on the changes
the entire simulation model
is experiencing during time
integration a re-calculation of
the Jacobian is required. The
number of re-calculations is
in general varying over the
simulation time and it is also a
measure for the computational
effort. Typically there are a
lot of Jacobian calculations in
the very first time step, when
the gas mass flow is evolving
from initial condition zero to its
value at the inlet boundary.
Number of Solver Steps
This is the number of steps

the solver took for a time step.
Required CPU Time per Time Step
For each time step the time

required by the CPU to
solve the integration of the
simulation model for that time
step is measured.
Solver Time Step Size
The solver can vary the

time step of the integration
depending on certain
conditions, like for example
stiffness of the simulation
model. This time step is
independent of the Time Step
Size entered by the User
in the Simulation Control.
The size of the solver time
step is a measure for the
changes the simulation model
is experiencing: the smaller
the time step the bigger the
changes and vice versa.
Maximum Solver Time Step Size
The solver time step control

is equipped with a time step
limitation. It forces the solver
not to exceed the maximum
solver time step size.
Engine On(1)/Off(0)
The solver detects out of

the inlet boundary conditions
or when steered via related
actuator channel whether
engine is running (On, value
1) or whether it is shut-off (Off,
value 0).
299
Local Error in Time Step
Determines the size of the

relative error the solver made
in the last time step.
User Time Step Size
This is the time step size

entered by the User in the
Simulation Control.
Realtime Factor
This is the ratio of the CPU

time required for the current
time step to the current time
step size. Values smaller 1.0
indicate that the simulation
is faster than the (physical)
realtime, whereas values
larger 1.0 mean that the
simulation is slower than
realtime.
Inlet Boundary Condition This folder comprises the time derivatives of the inlet boundary
conditions. Steep gradients usually require more computational
Gradients
effort and therefore more CPU time. Beyond that they are
numerically challenging and can lead to convergence failures.
Workload Distribution
300
Gas Temperature
Gradient
K/s
Time derivative of the inlet

gas temperature.
Mass Flux Gradient
kg/s

gas mass flux.
Mass Fraction Gradient

Gas Species
1/s

gas mass fraction of Gas
Species.
This folder comprises the

relative workload distribution
of each element (Catalyst,
Particulate Filter, ...) in the
simulation run. The workload
distribution is calculated as
the CPU time spent on the
element specific functions
divided by the total CPU time
spent on all element. The
element specific functions
considered are related
to preprocessing (which
reflects a none-zero workload
distribution at time equals
zero), time integration and
postprocessing (i.e. result
preparation).
5.4. Simulation Messages

This section summarizes messages from the BOOST Aftertreatment simulation and provides
hints for errors handling.
5.4.1. Message Analysis

MESSAGES: Displaying messages after the calculation process allows the user to check for
information, warnings and errors generated by the solver.
Select Simulation | Show Messages to open the Message Browser as shown in the following
window:
Figure 62. Message Analysis Window
From the Sorted by pull down menu, select Message Type, Message ID, Element Name or
Position for the desired display. Select the respective values in the Start from and End at pull
down menus to display messages occurring within a certain crank angle interval.
The global information is shown and more detailed information can be shown by clicking
<RUNINFO> with the mouse. Click the expand button + to show the detailed information in the
folder.
In a steady-state engine simulation it is strongly recommended to check the messages from the
main calculation program displayed during the last calculated cycle. If major irregularities have
occurred, it is essential to check whether the calculation results are plausible.
5.4.1.1. Message Description
Messages generated by the BOOST solver consist of a message header followed by text giving
more detailed information. The format and components of the message header are described as
follows:
<TYPE> <CODE> <ELEMENT> <NUMBER> <ROUTINE> <CRANK ANGLE> DEGCRA
or in case of simulation task "Aftertreatment Analysis"
<TYPE> <CODE> <ELEMENT> <NUMBER> <ROUTINE> <TIME> SECONDS
1. Type
The first part of the message header is the basic type of the message. The possible types
and a brief description are given in the following table.
Message Type
Description
FATALERROR
A fatal error that causes the simulation to stop.
READERROR
An error occurred reading a value. This usually causes the

simulation to stop.
INVALIDINPUT
The value has been read correctly but the value or string
is invalid in this context. This also causes the simulation to
stop.
CONVERGENCEFAIL
An iteration loop has reached the maximum number of

iterations without converging. The loop will be exited and the
simulation will continue. This message is not fatal.
301
RUNINFO
Contains useful information about the simulation. This

includes the names and paths of loaded files and changes in
default values.
WARNING
A warning about values or conditions in the current

simulation. The simulation will continue to run.
OUTOFRANGE
A value is out of the permitted range. The accepted range

is typically given in the body of the text. This is usually not
fatal.
FILEERROR
An error occurred in reading or writing to files used by

BOOST. This is a fatal error.
MEMORYERROR
A memory allocation error has occurred. Typically caused

by insufficient memory available on the current host. This is
a fatal error.
2. Code
A number associated with the message which is useful for tracking the exact location in the
code that generated the message.
3. Element
If the message is generated by a specific BOOST element such as a cylinder or junction,
this will be displayed at this location. Otherwise, a character string describing the current
process, such as 'INPUT' or 'CONTROL', will be displayed.
4. Number
The element number that generated the message. If the message is not associated with a
particular element number then a zero will be displayed.
5. Routine
The BOOST routine which generated the message.
6. Crank Angle
The simulation crank angle when the message was generated. This will be in degrees.
7. Time
The simulation time when the message was generated. This will be in seconds.
5.4.2. Preprocessing
This section summarizes all messages from preprocessing phase.
100201 - INVALIDINPUT
Possible causes
The name of indicated species is not available in the standard list of species.
Possible solutions
If a user-defined standard species list is applied, please check and extend this list; i.e.
hu_SpecName_Std in module mod_userdef_cat.f90.
Related topics
Possible causes
A DLL element in the BOOST model is indicating a MATLAB s-function link or Veristand link, but
there is none. The simulation is aborted.
302
Possible solutions
Run the BOOST model out of Simulink.

Run the BOOST model out of NI Veristand.
Disable the MATLAB s-function link and specify DLL to be loaded.
Remove the DLL element and re-run the BOOST simulation.
Related topics
BOOST Interfaces manual
Possible causes
A species is missing either in the Gas Composition, the Liquid Species or Solid Species definition.
However it is required by the indicated mechanism.
Possible solutions
Add the missing species to the either the Gas Composition, the Liquid Species or the Solid
Species list.
Use the "Tolerate Undefined Species" option where applicable.
Disable the related mechanism that makes use of the species.
Related topics
Run Information
page [181]
100204 - INVALIDINPUT / WARNING

Possible causes
The number of sensors and/or actuators in the external link does not match the number in the
BOOST model.
Possible solutions
Choose the same number of actuators in the BOOST model as in the external link (i.e. inputs to
the BOOST block in MATLAB Simulink or number of channels in NI VeriStand).
Choose the same number of sensors in the BOOST model as in the external link (i.e. outputs
from the BOOST block in MATLAB Simulink or number of channels in NI VeriStand).
Related topics
BOOST Interfaces manual
Possible causes
One of the liquid materials used in the simulation model does not exist in the global list of liquid
materials.
Possible solutions
Add the liquid material to the list of Liquid Materials.
Related topics
Liquid Materials
page [249]
303
Possible causes
The data for mapping an injected liquid fluid onto its liquid components are missing or in the wrong
position.
Possible solutions
Provide the mapping of the injected liquid fluid.
Related topics
Liquid Injected Fluid
page [245]
, Composition of Injected Liquid
page [245]
Possible causes
Either the gas or the liquid composition of the injected fluid by an Injector element was not specified.
Possible solutions
Provide the composition of the injected fluid.
Related topics
Gaseous Injected Fluid
page [244]
page [245]
, Liquid Injected Fluid
Possible causes
One of the following errors in the usage of actuation of the Engine Lambda at the Inlet Aftertreatment
Boundary occurred:
1. The actuation of Engine Lambda AND Engine A/F Ratio at the Inlet Aftertreatment Boundary at
the same time is not allowed.
2. The actuation of the Engine Lambda at the Inlet Aftertreatment Boundary requires Gas
Composition to be specified as <Mole Fractions>.
3. The actuation of the Engine Lambda at the Inlet Aftertreatment Boundary requires <N2> to be
selected as species to which gas fraction correction is applied.
Possible solutions
If indicated choose either the "Engine Lambda" or the "Engine A/F Ratio" actuator channel.
If indicated switch the Gas Composition specification at the Inlet Aftertreatment Boundary to
<Mole Fractions>. Note: That this will affect the already defined Species Composition values.
If indicated add the species <N2> to the Gas Composition.
Related topics
Run Information
page [181]
, Boundary Conditions
page [185]
, Aftertreatment Boundary Databus Channels
page [258]
Possible causes
The bend radius for a pipe is too small. Note: zero bend radius is only valid for the first point in the
pipe.
Possible solutions
304
Double-check the bend radius input for the indicated pipe.
Related topics
Aftertreatment Pipe
page [240]
100210 - FATALERROR
Possible causes
A liquid species could not be found in the liquid materials database, however it has been selected in
the simulation model (e.g. in an Aftertreatment Injector).
Possible solutions
Add the missing liquid species to the Liquid Materials.
Related topics
Liquid Materials
page [249]
100211 - RUNINFO
Possible causes
No map-based conversion has been defined for a gas species, leading to the related actuator not
being connected.
Possible solutions
In order to define the conversion of the particular species, a conversion map needs to be defined
in the related Catalyst component. It is sufficient to define it as "Constant" with a dummy value, e.g.
0.0(-), as this input will be overruled by the connected actuator channel value.
Related topics
Map Based Conversion
page [135]
100212 - FATALERROR
Possible causes
The results definition file could not be found. Possible reasons are:
The run-time-environment is not properly set-up, in case BOOST is not started from the
Graphical User Interface (GUI).
The results definition file all_atm_results.xml is missing in the installation; it is supposed
to be in <InstallDirectory>\BOOST\<Version>\files.
Possible solutions
Set the environment variable CUSTOM_ATM_RESULTS_XML to give the path to the file
all_atm_results.xml:
BOOST started from GUI: Set the variable in Options | Environment Settings ...
BOOST not started from GUI: Set the variable in the run-time-evironment.
Related topics
Possible causes
305
The indicated AUCI model could not be found and loaded during the simulation.
Possible solutions
Please check whether the correct path to the archive file (ucp or uca) was provided in the GUI.
Related topics
100214 - FATALERROR
Possible causes
When running a BOOST model using AUCI models in an External Link Application, like SFunction,
NI VeriStand, CRUISE, ..., the simulation model needs to be preprocessed after performing the
"Model Creation" task. This preprocessing step extracts the required AUCI models such that they can
be loaded during simulation by the BOOST solver.
Possible solutions
Please run the <Preprocess Model for BOOST External Link> Python Script from the Utilities menu.
Related topics
Section Using AUCI models in BOOST External Links from the BOOST Aftertreatment Application
Examples documentation.
100215 - FATALERROR
Possible causes
An error occcured while exchanging with (retrieving from / passing to) a AUCI model during the
initialization phase.
Possible solutions
Make sure the AUCI model is compatible with BOOST.
Related topics
100216 - RUNINFO
Possible causes
Specifies whether the Boundary Layer Transfer and Wash Coat Pore Diffusion is calculated by
Reaction Library or by BOOST internal models.
If a transfer model has been selected as "User Defined" and the related model has been coded and
compiled in a custom BOOST kernel, the calculation of the transfer model is switched to BOOST
internal models for the selected component.
Possible solutions
Related topics
-
306
100217 - READERROR
Possible causes
An error occurred while reading the indicated data for the given component from the solver input file.
Possible solutions
Double-check the related input in the Graphical User Interface.
Related topics
Input Data
page [181]
Possible causes
The indicated input value is negative although it should not be.
Possible solutions
Double-check the input in the Graphical User Interface and type in a non-negative value.
Related topics
Input Data
page [181]
Possible causes
The indicated input value is not positive although it should be.
Possible solutions
Double-check the input in the Graphical User Interface and type in a positive value.
Related topics
Input Data
page [181]
Possible causes
The indicated input value is outside the allowed range.
Possible solutions
Double-check the input in the Graphical User Interface and make sure the value lies between the
required bounds.
Related topics
Input Data
page [181]
100221 - FATALERROR
Possible causes
An error occurred during the initialization and the simulation had to be stopped. The error can be
found in the previous message(s).
Possible solutions
307
Check previous warning and error messages for details and take suggested action steps.
Related topics
Possible causes
In the indicated Catalyst component a reaction model has been chosen in one of the washcoat
layers that requires liquid species.
However reactions involving liquid species are not compatible with the Washcoat Layer (WCL)
Model.
Possible solutions
Deactivate the respective reactions in your model in the concerned Catalyst.
Turn off the WCL Model.
Related topics
100223 - FATALERROR
Possible causes
The sum of initial surface species fractions of a surface site is not equal to 1, but it has to be.
Possible solutions
Double-check and correct your model's surface species fraction settings.
Related topics
Possible causes
A heat or mass transfer or pore diffusion model has been selected as "User Defined" (i.e.
mod_userdef_cat.90 or cat_dimless_numbers.f90) and another one as "User Defined (AUCI)". The
evaluation source of models from "User Defined" (FORTRAN User Coding) is a different one than
those of AUCI (AVL User Coding Interface) models and the two cannot be combined.
Possible solutions
Do not select AUCI models when having FORTRAN User Coding models selected in one and
the same component.
Do not select FORTRAN User Coding models when having AUCI models selected in one and
the same component.
Migrate FORTRAN User Coding models to AUCI.
Related topics
Possible causes
308
The washcoat layer model requires a washcoat layer thickness to be provided.
Possible solutions
Employ a user reaction or transfer model specifying a washcoat thickness.
Select at Catalyst | Type Specification the Square Cell Catalyst.
Related topics
Catalyst
page [187]
Possible causes
The opacity of the innermost or outermost wall layer is not one, although it is required by the model
to be opaque to represent a solid material.
Possible solutions
Choose opaque materials for both, the innermost wall layer and outermost wall layer.
Related topics
Possible causes
The opacity of two connected wall layers is zero, although it is not allowed by the model to specify
two connected transparent layers.
Possible solutions
Please correct the input for the opacity.
Represent the two layers by one transparent layer.
Correct the opacity input of one of the layers.
Related topics
100228 - FATALERROR
Possible causes
There was an error reading the restart file.
Possible solutions
Ensure that a restart file is available.
Make sure that the restart file matches the simulation model (e.g. it is not allowed to change the
simulation model by adding/deleting components or to change their configuration).
Related topics
100229 - FILEERROR
Possible causes
309
There is either no restart file available or it is corrupt.
Possible solutions
Create a restart file first and then run the simulation again in restart mode.
Related topics
100230 - READERROR
Possible causes
The specified restart file does not fit the simulation model.
Possible solutions
Create a valid restart file first and then run the simulation again in restart mode.
Related topics
-
5.4.3. Calculation
This section summarizes all messages from calculation phase.
Possible causes
The sum of all species fractions in the boundary element is not equal to 1 and an autocorrection
failed. This happens if the deviation from 1 in the species fraction sum is larger than the species with
the highest fraction in the gas composition.
Possible solutions
Double-check the species fractions in the boundary element or the actuating control element
respectively. Make sure that the deviation from 1 in the sum is not to big; small deviations are
handled by the BOOST solver.
Related topics
200202 - FATALERROR
Possible causes
There was an error during parameter access.
Possible solutions
Please contact BOOST Support.
Related topics
200203 - WARNING
Possible causes
A floating Point Error in the Right-Hand-Side Vector.
310
A floating Point Error in the Solution Vector.
A potential floating point error from the solver.
Possible solutions
page [252]
It is recommended to review section Best Practice

; additionally if custom kinetic and transfer
models respectively are used in the simulation model, refer to the section 'User Coding Guidelines'
and related of the AVL User Coding Interface documentation.
Related topics
Best Practice
page [252]
200204 - FATALERROR
Possible causes
A floating point error has been detected in the User Defined Reaction Mechanism. This can be
caused by a numerically prohibited operation, for example division by zero.
Possible solutions
Double-check the formulation in mod_userdef_cat.f90 compiled and linked to the custom BOOST
kernel.
For debugging purposes, the values of some solver variables that are typically used in reaction rate
formulations are being printed in this error message.
Related topics
200205 - WARNING
Possible causes
A potential error has been detected in the indicated interface.
Possible solutions
See previous messages in the messages file to find out where exactly the potential error has been
found.
page [252]
In order to handle such error it is recommended to review section Best Practice
; additionally
if custom kinetic and transfer models respectively are used in the simulation model, refer to the
section 'User Coding Guidelines' and related of the AVL User Coding Interface documentation.
Related topics
Best Practice
page [252]
200206 - CONVERGENCEFAIL
Possible causes
A convergence failure occurred during the calculation of a particulate filter:
The integration of the gas reactions in the inlet channel did not converge.
The integration of the soot cake-layer did not converge.
The integration of the soot depth-layer did not converge.
The integration of the remaining empty depth-layer did not converge.
The integration of the gas reactions in the filter wall did not converge.
The integration of the gas reactions in the outlet channel did not converge.
The integration of the oxygen diffusion in the inlet channel did not converge.
311
The pressure drop calculation did not converge.
The pressure drop returned by the flow-solver is zero.
The integration of the soot-migration did not converge.
Possible solutions
Double-check the simulation settings.
Additionally refer to section Best Practice
page [252]
Related topics
Best Practice
page [252]
200207 - FATALERROR
Possible causes
The solver stopped as a floating point error (i.e. NaN) had been detected in the solution vector.
Possible reasons:
1) Too huge sources in right-hand sides
2) Too high inlet condition gradients.
Possible solutions
Reduce the time step size.
Reduce the solver tolerances.
Enable the High-Robustness Option.
Related topics
Best Practice: Speed-up and Stability
page [252]
200208 - FATALERROR
Possible causes
The maximum number of solver convergence failures was reached.
Possible solutions
Check the settings of your case.
Refer to Best Practice page [252].
Related topics
Best Practice
page [252]
Possible causes
An error of unknown source occurred and led to a convergence failure in the calculation. The time
step is either skipped, or in case of selected "High-Robustness Option" the solver recalculates this
step again to avoid the convergence failure.
Possible solutions
Select the "High-Robustness Option".
If suggested re-run the simulation setting the User Defined Parameter
'ATM_VERBOSE_MODE' to 'YES', and then go through the messages file searching for
messages that contain the phrase 'potential error'. These errors indicated the potential source
for the convergence failure.
312
Related topics
Aftertreatment Solver
page [181]
, Best Practice
page [252]
200210 - RUNINFO
Possible causes
This message is related to the "High-Robustness Option".
The solver requires more robustness.
The maximum number of FCN calls was reached.
A convergence failure was detected.
Appropriate action has been taken by the solver.
Possible solutions
Related topics
Possible causes
The iteration procedure for the inlet pressure did not converge. The solver took the initial iteration
value and proceeded with the calculation.
The convergence failure may have been caused by:
High gradients in the inlet flow conditions.
Ill-conditioned spatial grid.
Possible solutions
Decrease the time step size.
Choose a spatial discretization such that the cell sizes of connected components do not differ
too much.
Related topics
Best Practice
page [252]
200212 - FATALERROR
Possible causes
The maximum number of convergence failures in the particulate filter pressure drop calculation was
reached.
Possible solutions
Double-check the settings of your case. Note that too high soot loadings may lead to channel
clogging forcing the solver to stop.
Related topics
Best Practice
page [252]
200213 - FATALERROR
Possible causes
313
The value for the pressure drop coefficient derived from the particulate filter flow solution is
physically unreasonable. Hence the simulation could not be continued.
Possible solutions
Double-check your input data, such as the inlet mass flow or filter geometry.
Related topics
Best Practice
page [252]
Possible causes
The particulate filter flow solver reached the maximum number of iterations. The solution of the last
successful step is re-used.
Possible solutions
Check the simulation settings.
Related topics
Best Practice
page [252]
Possible causes
The particulate filter flow solver did not converge when trying to solve the Boundary-Value-Problem.
Possible solutions
Check the simulation settings.
Related topics
Best Practice
page [252]
200501, 200502, 200503, 200504 - FATALERROR

Possible causes
A fatal error occurred during the calculation and the simulation had to be stopped. The error can be
found in the previous message(s).
Possible solutions
Check previous warning and error messages for details and take suggested action steps.
Related topics
-
5.4.4. Postprocessing
This section summarizes all messages from postprocessing phase.
300201 - RUNINFO
Possible causes
314
During the simulation the solver has detected potential errors. Such potential errors can lead to
convergence failures but do not necessarily have to.
The ATM Solver has an automatic error detection that takes appropriate action to handle such
errors. However potential errors indicate a risk that the simulation may fail for different simulation
settings, for example a different time step size or different inlet conditions with steeper gradients.
Possible solutions
In order to get more details on the actual kind of potential error re-run the simulation setting the
User Defined Parameter 'ATM_VERBOSE_MODE' to 'YES' and then go through the messages file
searching for messages that contain the phrase 'potential error'. Usually the message before and/or
after give hints where this potential error occurred.
page [252]
It is recommended to review section Best Practice
; additionally if custom kinetic and transfer
models respectively are used in the simulation model, refer to the section 'User Coding Guidelines'
and related of the AVL User Coding Interface documentation.
Related topics
Best Practice
page [252]
300202 - FATALERROR
Possible causes
An error occurred after the calculation of a time-step during postprocessing.
Possible solutions
Double-check the message file for warnings and error prior to this message. These indicate the error
and possible solutions.
Related topics
300203 - FILEERROR
Possible causes
An error occurred when writing the restart file.
Possible solutions
Double-check the message file for warnings and error prior to this message. These indicate the error
and possible solutions.
Related topics
300204 - WARNING
Possible causes
The solver did not converge due to an unreasonable state in the modeling equations of the ATM
System, but tried to recover from the error.
Possible solutions
Double-check the simulation and model settings.
Provide physically reasonable input values.
315
If suggested re-run the simulation setting the User Defined Parameter
'ATM_VERBOSE_MODE' to 'YES', and then go through the messages file searching for
messages that contain the phrase 'potential error'. These errors indicate the potential source for
the convergence failure.
Related topics
300205 - FATALERROR
Possible causes
The file to store the restart data in could not be opened.
Possible solutions
Ensure that write-access is available in the working directory.
Related topics
300206 - FILEERROR
Possible causes
No write access to the restart file is available.
Possible solutions
Ensure that write-access is available in the working directory.
Related topics
-
5.4.5. Reaction Library

This section summarizes all messages from the reaction library.
270001 - WARNING
Possible causes
A floating point error, in this case Not-a-Number (NaN), was detected.
There can be different reasons for a NaN:
mathematically indeterminate forms,
real operations whose results are not in the real domain,
operations that involve NaN as operand.
Due to the last matter, proceeding with the calculation doesn't make sense as further NaN would be
generated and the overall solution is unfeasible.
Hence, the solver is equipped with a floating point error detector that reports NaN such that the
solver can take appropriate action, for example discard the latest time step and recalculate it under
different conditions.
The solver strategy depends on when and where such an error has been detected, and it may not be
successful in any case.
Possible solutions
This generic error message is usually followed by another one indicating when and where this error
has been detected.
316
Even if the solver could manage to handle a detected NaN and finish the calculation successfully
it is recommended to resolve such errors. This can be achieved by simulation model set-up and, if
applicable, by modifying custom model formulations.
Related topics
page [252]
Best Practice
documentation
, section 'User Coding Guidelines' and related of the AVL User Coding Interface
270002 - WARNING
Possible causes
A floating point error, in this case a positive or negative infinity value, was detected. Typical reasons
for the occurrence of an infinity value are the division by zero or arithmetic overflow.
Possible solutions
This generic error message is usually followed by another one indicating when and where this error
has been detected.
If the solver could not manage to handle the infinity value and raised a convergence failure, it is
recommended to analyze the messages following this one. The simulation model set-up should be
changed and, if applicable, custom model formulations have to be revised and modified.
Related topics
page [252]
Best Practice
documentation
, section 'User Coding Guidelines' and related of the AVL User Coding Interface
270003 - RUNINFO
Possible causes
An AUCI model sent this message.
Possible solutions
Follow the instructions by the AUCI model supplier.
Related topics
AVL User Coding Interface documentation
270004 - WARNING
Possible causes
Possible solutions
Related topics
270005 - FATALERROR
Possible causes
317
Possible solutions
Related topics
270006 - FATALERROR, SIMULATION STOP
Possible causes
An AUCI model sent this message and forced the simulation to stop.
Possible solutions
Related topics
318

03 FIRE BOOST Aftertreatment UsersGuide

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03 FIRE BOOST Aftertreatment UsersGuide

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Users Guide

FIRE BOOST Aftertreatment

FIRE BOOST Aftertreatment

4. FIRE Aftertreatment....................................................................................... 100

5. BOOST Aftertreatment ................................................................................. 180

FIRE BOOST Aftertreatment

For emphasis, to introduce a new term.

To indicate a command, a program or a file name, messages, input/

FIRE BOOST Aftertreatment

Particle filter loading

Diesel oxidation catalyst

Bare trap regeneration

NOx storage catalyst

Fuel additive regeneration

Selective Catalytic Reduction (SCR) catalyst

Low temperature NO2 regeneration

Catalytic supported regeneration

FIRE BOOST Aftertreatment

FIRE: Catalyst Specification

3.1.1. Principle of Heterogeneous Catalytic Reactions

The above figure (adapted from Hayes et al. [21

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: Concentration in the bulk gas flow (Species transport equation)

: Concentration directly above the surface of the catalyst

3.1.2. General Approaches and Assumptions

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As shown, the total thickness of the monolith's wall

and the total wall thickness of the monolith is

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3.1.3. FIRE Balance Equations

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The model can be applied as it is on catalyst or particulate filters. No specific modeling is

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3.1.3.1.2. Diffusion Terms Calculation

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where is the reaction rate of species k (kmol/(m s)) and

is the formation enthalpy of

3.1.3.2.2. Sources in the Species Conservation Equations

is the reaction rate of species k (kmol/(m s)).

3.1.4. BOOST Balance Equations, Single Channel Model

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Sinusoidal (duct open height to open width ratio 0.425)

The species conservation equation is given by

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The system constant Dk,g is called diffusion coefficient of the species k.

and the species heat capacity is given by

Assuming ideal gas mixtures (see Barin [4

3.1.4.3. Heat Conduction and Fourier's Law

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delivers a shape function for radial temperature profiles:

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tabulated from literature

Specific heat/ Enthalpy/

Polynomial fits from Barin [4

Polynomial fits from VDI [64

Polynomial fits from VDI [64

Binary acc. to Fuller et al. [15

3.1.4.6. Initial and Boundary Conditions

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3.1.5. Washcoat Layer Pore Diffusion

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