Using COMSOL for Chemical Reaction

Engineering

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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
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Module
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Module
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Module
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Module
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Module
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Reaction
Engineering Lab
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Lab
Optimization Lab
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Module
Material Library
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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


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Reactor Models
Space and time-dependent tank reactor







Ideal tank reactors are perfectly mixed








i i i
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t
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Reactor Models
Ideal tank reactors are perfectly mixed








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Reactor Models
i
i
R
dt
dc

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Reactor Models
Space and time-dependent flow reactor








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Reactor Models
Ideal tubular reactors are at steady-state








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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

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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

Reaction Engineering Lab

A cylindrical monolith channel
Free flow in the center coupled
to porous media flow in the
catalytic wash-coat
Reactions occur in the porous
wash-coat


Space-dependent model
catalytic wash-coat
channel inlet
0.36 m
COMSOL Multiphysics
Homogeneous catalysis in a bubble column
Ibuprofen synthesis

Bubble column reactor with
organometallic Pd catalyst
in the liquid phase
Ideal batch reactor model
Space-dependent two-
phase model
Ibuprofen synthesis
Homogeneous catalysis
PdCl
2
(PPh
3
)

Carbonylation reaction
CO gas dissolves in the
reacting phase


Reaction Engineering Lab
Bubble column
Two-phase flow
Gas bubbles drive the flow
1 mm bubbles
Volume fraction of gas; 0,005,
0,001, 0,05
Reactions occur in the liquid
phase


Space-dependent model
COMSOL Multiphysics
Liquid flow as function of volume fraction of gas
Vf = 0.005
Vf = 0.001
Vf = 0.05


Dissolution of CO gas in liquid
Vf = 0.005

Vf = 0.01


Dissolution of CO gas in liquid
Vf = 0.05


Dissolution of CO gas in liquid
Concluding remarks
Reaction Engineering Lab
Explore chemical models
Calibrate with respect to experiments
Ideal reactor modeling


COMSOL Multiphysics
Space and time-dependent reactors
Flow, mass and energy transport
Arbitrary physics couplings