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Using COMSOL for Chemical Reaction Engineering

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... Engineering. Understanding the influence of chemical ... Optimizing the chemical process in ideal reactors. Exploring design in detailed reactor geometries ... – PowerPoint PPT presentation

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Title: Using COMSOL for Chemical Reaction Engineering


1
Using COMSOL for Chemical Reaction Engineering
  • Your name
  • COMSOL

2
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

3
The company
  • Released COMSOL Multiphysics in 98
  • 150 employees
  • 15 offices
  • Network of distributors
  • Growth of 30 last year

98
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02
03
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4
The COMSOL product line
5
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

6
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

7
Reactor Models
  • Space and time-dependent tank reactor

8
Reactor Models
  • Ideal tank reactors are perfectly mixed

9
Reactor Models
  • Ideal tank reactors are perfectly mixed

10
Reactor Models
  • Space and time-dependent flow reactor

11
Reactor Models
  • Ideal tubular reactors are at steady-state

12
Reactor Models
  • Ideal tubular reactors are at steady-state

13
Ideal or space-dependent models?
  • 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

14
Reaction Engineering Lab
  • 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

15
Chemical Reactions
  • Screen reaction sets

16
Chemical Reactions
  • Calibrate the chemical model with experimental
    data

rate constants
k1 4.8 103 s-1 k2 4.9 106 s-1 k3 5.1 106
s-1
17
Ideal Reactor Models
  • Ideal tank reactors
  • Batch reactor
  • Semibatch reactor
  • CSTR
  • Ideal tubular reactors
  • Plug-flow reactor

18
Ideal Reactor Models
  • Perform reactor analysis and design

19
Space-dependent 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

20
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

21
Chemical Engineering Module
  • Fluid flow application modes
  • Laminar flow
  • Turbulent flow
  • Flow in porous media
  • Non-Newtonian flow
  • Compressible flow
  • Two-phase flow

22
Chemical Engineering Module
  • Mass transport application modes
  • Diffusion
  • Convection and Diffusion
  • Multi-component transport
  • Ionic migration
  • Energy transport application modes
  • Conduction
  • Convection and conduction
  • Radiation

23
NOx reduction in a catalytic converter
  • Selective reduction of NO by NH3
  • Honeycomb monolith with V2O5/TiO2 catalyst
  • Plug-flow model
  • Space-dependent model

Image courtesy of ArvinMeritor
24
NOx reduction in a catalytic converter
  • Competing reactions
  • NO reduction by NH3
  • NH3 oxidation
  • Eley-Rideal kinetics
  • Plug-flow model of a channel

25
Reaction Engineering Lab
26
Space-dependent model
  • 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

catalytic wash-coat
0.36 m
channel inlet
27
COMSOL Multiphysics
28
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

29
Ibuprofen synthesis
  • Homogeneous catalysis
  • PdCl2(PPh3)
  • Carbonylation reaction
  • CO gas dissolves in the reacting phase

30
Reaction Engineering Lab
31
Space-dependent model
  • 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

32
COMSOL Multiphysics
33
Liquid flow as function of volume fraction of gas
  • Vf 0.005
  • Vf 0.001
  • Vf 0.05

34
Dissolution of CO gas in liquid
  • Vf 0.005

35
Dissolution of CO gas in liquid
  • Vf 0.01

36
Dissolution of CO gas in liquid
  • Vf 0.05

37
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
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