In-cylinder combustion modeling and validation using Fluent

Authors: Fritz Bedford, Xiao Hu, and Ulrich Schmidt

A spark ignited (SI) engine and a direct injection (DI) diesel engine were studied using the Computational
Fluid Dynamics (CFD) code Fluent and validated against experimental data. The SI engine was studied for
the purpose of improving the accuracy of the thermal stress analysis of the engine components. The DI
engine was studied to validate an ignition delay model in Fluent 6.2.

A key element for thermal stress analysis of engine blocks and cylinder heads is an accurate representation
of the temperature distribution in the given component. In order to predict the temperature accurately,
spatially resolved thermal boundary conditions from the cylinder are required. For the SI engine studied,
the Zimont [1] model is used for the in-cylinder combustion and the heat transfer coefficient is time
averaged for subsequent thermal stress analysis. Pressure and burn rate data from Fluent were validated
against experiments. The calculated heat transfer coefficients show large spatial variation and thus confirm
that the traditional uniform heat transfer coefficient approach would give a far less accurate temperature
distribution and therefore a less accurate representation of the actual thermal stress for the engine
components.

Additionally, a single cylinder version of a Caterpillar 3400 series heavy duty DI diesel engine was
simulated using Fluent 6.2 and compared to published experimental data [2]. The objective was to validate
an ignition model in conjunction with the existing dynamic mesh and spray models against an established
data set consisting of six different load and speed conditions (modes) from a federal transient test
procedure. An additional focus of the work was the evaluation of the applicability of the current models for
predicting production of nitrogen oxides at high temperatures (thermal NOx).

DCX SI engine simulation in Fluent 6.1

Due to the high gas temperatures and highly turbulent flow inside the cylinder during SI combustion, the
temperatures and temperature gradients inside the engine components surrounding the combustion chamber
can be very high. The high temperature differences can result in high thermal stresses inside the engine
block and cylinder heads which, if not accounted for during the design process, can result in catastrophic
engine failure. Thus, a thermal stress analysis of the engine block and cylinder head is usually done to
ensure that the components are strong enough to endure stress levels under extreme conditions. For an
accurate stress analysis in engine blocks and cylinder heads, an accurate representation of the temperature
loading on the component is essential.

The straightforward computational approach to obtain the thermal stress information is to solve a coupled
transient conjugate heat transfer problem, consisting of in cylinder combustion coupled with the conduction
heat transfer and thermal stress computations in the block and head. To have sufficient resolution in the
gas phase for the combustion simulation along with adequate resolution in the solid to resolve the thermal
transients is a daunting problem which is, at the time of this writing, prohibitively expensive for most users
of CFD. Very accurate results can be obtained, however, from the simplification of decoupling the
combustion simulation from the thermal analysis.

To make sure the accuracy of the thermal analysis approaches the fully coupled solution, a good
representation of the thermal boundary conditions (i.e. heat transfer coefficients) for the thermal stress
analysis need to be determined from the gas side. One approach is to use an ad-hoc constant heat transfer
coefficient and reference temperature which is accurate only in an integral sense. In other words, a single
heat transfer coefficient is scaled to match the overall heat transfer from the engine, but spatial variations
are neglected. With Fluent 6.1, a transient engine combustion simulation is possible and therefore a more
accurate, spatially resolved heat transfer coefficient becomes a practical option.

Because of the highly transient nature of engine combustion, the heat transfer coefficient obtained from the
engine combustion simulation is necessarily transient. In the current work, however, a User Defined
Function (UDF) was used to export the time averaged heat transfer coefficient over the boundaries. The
heat transfer coefficient from the CFD analysis is imported into the structural Finite Element Analysis
(FEA) code where a steady state thermal analysis is performed. Using a steady FEA analysis of the stresses
in the engine further decreases the computational time, yet still accounts for nonuniform thermal loading.

Since only thermal information is needed for the engine combustion simulation mentioned above, a
relatively inexpensive combustion model capable of predicting heat release is sufficient. In the current
work, the Zimont [1] premixed turbulent combustion model in Fluent 6.1 is used which solves a progress
variable equation to predict the turbulent flame speed and the rate of energy release on a spatially resolved
basis. Although no species information is available for pollutant calculations, the model runs quickly on a
per cell basis so that the flow field can be well resolved without requiring excessive computational time. In
this model the fuel and air are perfectly premixed, which is an acceptable assumption for SI engines.

The CFD model used for this study has a mesh of approximately 250,000 cells at top dead center (TDC)
and 600,000 cells at bottom dead center (BDC). The run time for a 720 degree crank angle (CA)
simulation is approximately 160 hours on a 2.4 GHz Linux based PC with a single processor. The typical
setup time for such a case is approximately one working day.

To validate the model, results from the CFD were compared with crank angle resolved experimental data
for burned gas mass fraction. Figure 1 shows good agreement between the CFD and the experimentally
derived global burned gas mass fraction. Figure 2 shows the time averaged heat transfer coefficient for the
cylinder head and piston boundaries. As expected, the heat transfer coefficient on the surface of the
cylinder head is not uniform at all, especially at the exhaust valve seat region where the gas speed is high.
The exhaust valve seat area has a heat transfer coefficient more than a factor of ten higher compared to
other parts of the head, which correlates with a significant increase in thermal stress in that region. The
piston, on the other hand, has relatively uniform heat transfer coefficient distribution because the velocity
near the surface is uniform in comparison to the exhaust valve seat area. This study shows the importance
of using CFD to obtain more accurate heat transfer coefficients for thermal stress analysis and that
solutions of this type can be obtained at reasonable computational expense.

In Cylinder Specific Models for Fluent 6.2

Several in-cylinder specific models have been implemented into Fluent 6.2, among these are a spark model
for premixed engines, an autoignition model for knocking in premixed engines and an ignition delay model
specifically for direct injection diesel engines. The spark model is based on the work by Lipatnikov [3] and
is compatible with the progress variable based Zimont models for premixed and partially premixed
combustion as implemented in Fluent. The knock and ignition delay models implemented in Fluent 6.2 are
based on a similar progress variable formulation, though without the turbulent flame speed closure terms.
Consider the following advection diffusion equation for the progress variable c:

∂ρc ∂  
+ (ρu j c ) = ∂  ρDt ∂c  + ρS c (1)
∂t ∂x j ∂x j  ∂x j 

where the source term Sc is given by

 0, t < t0
 t =t dt
Sc =  .
t =∫t τ
, t ≥ t0
 0

Here, Dt is the turbulent diffusivity and both the density, ρ, and progress variable, c, have been Favre
averaged. The induction time, τ, comes from experimental correlations from several sources, two of which
are detailed below. It is assumed that ignition occurs when the progress variable reaches a value of one.
For engine knock, the following correlation from Douaud and Eyzat [4] is used:

3.402
 ON   3800 
τ = 0.01768  p −1.7 exp , (2)
 100   T 

where ON denotes the octane number, p the local pressure and T the local temperature in the cell. The
correlation gives an ignition delay in seconds, but is also of a fairly general form so that correlations from
other researchers can be used. The correlation for ignition delay for DI diesel engines is from Hardenburg
and Hase [5]:
  1 1   21.2  
0.63

τ = (0.36 + 0.22S p ) exp E  − +  , (3)
  RT 17,190   p − 12.4  
 

where Sp is the mean piston speed, E the apparent activation energy, R the universal gas constant and p and
T the local cell values of pressure and temperature, respectively. The expression for activation energy is
given by

EA 618,840
E= = ,
25 + CN 25 + CN

where CN is the Cetane number and EA the effective activation energy. Equation (3) gives the ignition
delay in crank angle degrees, however is converted to seconds during the calculation. A generalized
correlation of the form

 EA 
τ = AT a P b ON c RPM d Φ e exp , (4)
 RT 

is also available in Fluent, where A is the preexponential, ON the octane number, RPM the engine speed, Φ
the local fuel/air equivalence ratio, P the local pressure, T the local temperature, R the universal gas
constant and EA the activation energy. The form of equation (4) can fit a wide range of correlation types.
User defined function hooks are also available for correlations of arbitrary complexity.

For both the knock and ignition delay models, the source term for the ignition progress variable will not be
updated if the value of fuel in the cell is below a user definable cutoff value. In other words, the progress
variable can be thought of as representing the buildup of radical species which precipitate an ignition event.
The radical pool is fed by fuel breaking down at high temperatures and pressures, so without fuel, no
ignition occurs.

Though the knock and ignition delay models share the form for progress variable, the purpose of the knock
model is to release energy when knocking conditions are met. In the Zimont model in Fluent, the knock
event causes the progress variable to move towards the burned state. Local conditions are used to calculate
if energy release due to knock will occur, however the premixed combustion model is still fully active
during the calculation of knock.

The ignition delay model in contrast delays the computation of chemistry. No chemistry will be calculated
in a cell where the ignition species is not greater or equal to unity if the ignition delay model is activated.
Thus, the ignition delay model is appropriate for the Eddy Dissipation model where “mixed is burned” or
even for full chemistry transport models where only a high temperature mechanism is utilized. For
example, when calculating diesel combustion using a detailed high temperature mechanism, all the low
temperature chemistry is lumped together in a single progress variable and the high temperature chemistry
is calculated with another combustion model. Results for the Hardenburg ignition delay model combined
with the Eddy Dissipation model are shown in the following section.

Reacting In Cylinder Flows in Fluent 6.2

A complete six-mode test cycle was simulated using Fluent 6.2. The engine is a fully instrumented
Caterpillar 3400 series of 2.44 liters with a 15:1 geometric compression ratio and a bore of 13.76 cm.
Further specific information regarding the engine can be found in Reference [2]. Engine running
conditions of each mode are summarized in Table 1. The diesel spray was described with a Lagrangian
particle based approach. A solid cone atomizer was used to model the nozzle and the Wave model [6] was
chosen to describe secondary breakup. Model constants of B1=30 and B0=0.61 were used for all
simulations. The fuel properties were approximated as those of liquid gasoil (C16H29). Ignition delay was
taken into account by the model based on the work of Hardenburg and Hase [4]. Model parameters for all
simulations were: pre exponential factor = 0.36, pressure exponent = 0.63, EA = 201123 J/mole and the
Cetane number = 40. The Eddy Dissipation model was chosen, with model constants of A=15 and B=0.5.
A constant injection velocity of 250 m/s is assumed, based on the nozzle size and total fuel mass flow rate
for mode 5. Calculations are continuing with spray velocity and mass flow rates which vary according to
experimental data.

Figure 4 shows the mass averaged cylinder pressure as a function of time, compared with the
experimentally obtained values for modes 1-6. Studying the plots reveal that all six calculated pressure
curves show a reasonable agreement with the experimental data. Among these, mode 5 has the best
agreement. Ignition delay is well represented and the peak pressure is predicted accurately for both
magnitude and phasing. In general, for all the other modes ignition delay is well predicted.

Note that ignition delay for modes 1 and 6 were slightly underpredicted, though the pressure at start of
injection is less well predicted for these modes as well. The pressure at the end of compression and start of
injection is also overpredicted for modes 1, 2, 3, 4 and 6. Looking at the peak pressures after ignition,
mode 3 shows a significant underprediction of peak pressure, though the simulation of mode 6 shows an
overprediction of the peak pressure.

In a second phase of this study the applicability of the current FLUENT model for predicting production of
nitrogen oxides at high temperatures (thermal NOx) was investigated. The model uses the extended
Zeldovich mechanism to calculate production of thermal NOx, with local concentrations of O and OH
obtained by a partial equilibrium assumption. Turbulent fluctuations are taken into account by means of a
presumed probability density function (PDF) approach. The additional transport equation for the NOx mass
fraction for this model includes a transient term, making it applicable for time dependent emission studies.

Each of the six transient calculations corresponding to the modes of the FTP cycle was repeated including
the thermal NOx model. Figure 3 shows the calculated mass averaged mass fraction of nitrogen oxides and
cylinder pressure as a function of time for mode 5. As expected, the NOx plot has a peak around TDC (and
peak temperature) and “freezes” soon after at a slightly lower value. The rate at which the NOx values
approach equilibrium decreases rapidly with decreasing temperature, so equilibrium calculations alone are
not sufficient to describe the shape of the curve. Because the NOx model predicts the shape of the cylinder
averaged value of NOx in a physically realistic way, it is assumed that the Thermal model is acting
properly.

The predicted mass of nitrogen oxides at the end of the expansion stroke was converted to an hourly rate in
order to compare to previously published experimental data [2]. Table 2 summarizes the predicted and
experimental NOx rates for mode 1 to 6. The data shows that the simulations match the order of magnitude
of the measured values. In contrast to that the trends in NOx production between the different load points
are not consistent.

These discrepancies in emissions prediction are most probably caused by inaccurate predictions of pressure
temperature coupled with the high sensitivity of NOx production with respect to temperature. Some of the
discrepancy is due to inadequate characterization of the spray, part is due to some uncertainty in the initial
conditions in the cylinder at IVC and some is certainly due to using a very simple chemistry model that can
easily overpredict the local temperatures in the domain. Because NOx formation rates are highly sensitive
to temperature, significant increases in temperature can mean large, unphysical values in predicted
pollutant output.

Summary and Future Work

A study utilizing Fluent 6.1 to successfully improve thermal stress analysis in engine components was
shown. This study showed a practical way of using CFD to obtain accurate thermal stress analysis of
engine components with modest computational resources. Next, a model for ignition delay was presented
and validated using a prototype version of Fluent 6.2. The agreement with measured ignition delay values
was good over a wide range of loads and speeds with minimal user input. Thus, that set of simulations has
proven that the range of models in Fluent 6.2 is capable of in-cylinder simulations with combustion. The
NOx study points to a clear path for further work to improve emission predictions. The next step in the in-
cylinder simulations is to focus on improving the prediction of pressure around the start of injection by
improving the assessment of initial conditions and evaluating heat transfer models. Accounting for time
dependent variations in flow rate and velocity of the fuel spray is also essential in obtaining a good
representation of DI diesel combustion. Additionally, an assessment of the effect of spatial resolution
needs to be done, as well as an assessment of the effect of more advanced combustion models on local
temperatures and resulting emissions output.

References:
[1] Zimont, V.L. “To computations of turbulent combustion of partially premixed gases, chemical physics
of combustion and explosion processes. Combustion of multi-phase and gas systems.” Chernogolovka,
OIKhF, 1977 pp 77-80 (Russian)

[2] Montgomery, D. and Reitz, R. D., “Six Mode Cycle Evaluation of the Effect of EGR and Multiple
Injections on Particulate and NO Emission from a DI Diesel Engine”, SAE 960316, 1996

[3] Lipatnikov, A.N., Chomiak, J. “Turbulent flame speed and thickness: phenomenology, evaluation and
application in multi-dimensional simulations”, Prog. In Enrg. & Comb. Sci. 28, 2002, pp 1-74

[4] Douaud, A. M. and Eyzat, P. “Four-Octane-Number Method for Predicting the Anti-Knock Behavior of
Fuels and Engines”, SAE 780080, SAE Transactions, v87, 1978

[5] Hardenburg H. O., and Hase, F. W., “An Empirical Formula for Computing the Pressure Rise Delay of
a Fuel from its Cetane Number and from the Relevant Parameters of Direct-Injection Diesel Engines”,
SAE 790493, 1979

[6] Reitz, R. D., “Modeling Atomization Processes in High-Pressure Vaporizing Sprays”, Atomization and
Spray Technology 3 (1987) 309-337
Tables and Figures:

Table 1: Engine conditions for the six-mode test cycle [2]

Running Mode 1 Mode 2 Mode 3 Mode 4 Mode 5 Mode 6
condition
speed [rpm] 750 953 1074 1657 1668 1690
load [%] 0 25 75 100 50 25
θINJ -8.0 -0.5 5.5 7.5 2.0 -1.0

Table 2: Calculated and Measured NOx rates for the six-mode test cycle [2]
Running Mode 1 Mode 2 Mode 3 Mode 4 Mode 5 Mode 6
condition
NOcalc. [g/hr] 4.51 293.04 515.21 1196.30 656.52 692.85
NOmeas. [g/hr] 14 134.2 195.1 145.1 104.7 104.6

6000 RPM WOT CONDITION (FLUENT PREMIXED COMBUSTION MODEL)

1
Comb. Const = 1.4, Low
Heat of Combustion
0.9 Dyno Data

0.8

0.7
Mass Fraction Burnt

0.6

0.5

0.4

0.3

0.2

0.1

0
680 690 700 710 720 730 740 750 760 770

CRANK ANGLE

Figure 1 Mass fraction of burned gas vs. crank angle

 Figure 2. Contours of heat transfer coefficient on the cylinder head (l) and piston (r)

0.0250 8000000

7000000
0.0200
6000000
Mass Fraction of NO

Static Pressure [Pa]

5000000
0.0150

4000000
0.0100 3000000
Mass fraction of NO
Pressure 2000000
0.0050
1000000

0.0000 0
0 0.005 0.01 0.015 0.02 0.025 0.03 0.035
Time [s]

Figure 3: Mass averaged mass fraction of NO and cylinder pressure for the mode 5 CAT engine
simulation
 Mode 1 Mode 2

Time [s] Time [s]

Mode 3 Mode 4

Time [s] Time [s]

Mode 5 Mode 6

Time [s] Time [s]

Figure 4: Mass averaged cylinder pressure for the six mode CAT engine simulation (data shown as
symbols – computations shown as lines)