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COMSOL
Overview
COMSOL in two minutes
The COMSOL product line
Modeling in reaction engineering
Reaction Engineering Lab
COMSOL Multiphysics
Example studies
Heterogeneous catalysis
Homogeneous catalysis
Concluding remarks
The company
Released COMSOL Multiphysics in 98
150 employees
15 offices
Network of distributors
Growth of ~30% last year
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The COMSOL product line
COMSOL
Multiphysics
COMSOL
Script
Acoustics
Module
Chemical
Engineering
Module
Structural Mechanics
Module
Earth Science
Module
Heat Transfer
Module
MEMS
Module
RF Module
Reaction
Engineering Lab
Signals and Systems
Lab
Optimization Lab
CAD Import
Module
Material Library
AC/DC
Module
Reaction Engineering
Understanding the influence of chemical reactions in a process
and using that knowledge to achieve goals in development and
design
Covers a broad range of applications on widely different scales
Modeling in Reaction Engineering
Modeling is a natural part of developing and optimizing chemical
processes
Enters at all levels
Modeling the chemical reactions
Calibrating the reaction model with experimental data
Optimizing the chemical process in ideal reactors
Exploring design in detailed reactor geometries
i i i
i
R c c D
t
c
u
Reactor Models
Space and time-dependent tank reactor
Ideal tank reactors are perfectly mixed
i i i
i
R c c D
t
c
u
Reactor Models
Ideal tank reactors are perfectly mixed
i i i
i
R c c D
t
c
u
Reactor Models
i
i
R
dt
dc
i i i
i
R c c D
t
c
u
Reactor Models
Space and time-dependent flow reactor
i i i
i
R c c D
t
c
u
Reactor Models
Ideal tubular reactors are at steady-state
i i i
i
R c c D
t
c
u
Reactor Models
Ideal tubular reactors are at steady-state
i
i x
R
dx
c u d
Ideal reactors
Well established concept
Often adequate
Computationally cheap
Space-dependent reactors
Detailed reactor information, e.g.
Temperature distribution
The effect of recirculation zones
Detailed mass transport in concentrated
mixtures etc
Computationally demanding
Ideal or space-dependent models?
Screen and evaluate reaction sets
Calibrate the chemistry with experimental data
Optimizing the chemical process in ideal reactors
Transfer the kinetic model and physical properties of the reacting
mixture from ideal reactors to space-dependent systems
Reaction Engineering Lab
Chemical Reactions
Screen reaction sets
Calibrate the chemical model with experimental data
k
1
= 4.8 10
3
[s
-1
]
k
2
= 4.9 10
6
[s
-1
]
k
3
= 5.1 10
6
[s
-1
]
Chemical Reactions
rate constants
Ideal Reactor Models
Ideal tank reactors
Batch reactor
Semibatch reactor
CSTR
Ideal tubular reactors
Plug-flow reactor
Perform reactor analysis and design
Ideal Reactor Models
Transfer the kinetic model and physical properties of the reacting
mixture from ideal reactors to space-dependent systems
Move into detailed reactor analysis and design
Space-dependent Models
i
i x
R
dx
c u d
i i i
i
R c c D
t
c
u
COMSOL Multiphysics
Set up and solve time and space-dependent models
Build your model by combining application modes
Fluid flow
Mass transport
Energy transport
Structural mechanics
Electromagnetics
Explore and optimize chemical processes in detailed reactor
geometries
Chemical Engineering Module
Fluid flow application modes
Laminar flow
Turbulent flow
Flow in porous media
Non-Newtonian flow
Compressible flow
Two-phase flow
Mass transport application modes
Diffusion
Convection and Diffusion
Multi-component transport
Ionic migration
Energy transport application
modes
Conduction
Convection and conduction
Radiation
Chemical Engineering Module
NOx reduction in a catalytic converter
Selective reduction of NO by NH
3
Honeycomb monolith with V
2
O
5
/TiO
2
catalyst
Plug-flow model
Space-dependent model
Image courtesy of ArvinMeritor
NOx reduction in a catalytic converter
Competing reactions
NO reduction by NH
3
NH
3
oxidation
Eley-Rideal kinetics
Plug-flow model of a channel
3
3
1
1 1
NH
NH
NO
ac
ac
c k r
3
2 2 NH
c k r
) / / (
2 2
2
T Rg E
e A k
) / / (
1 1
1
T Rg E
e A k