Using COMSOL for Chemical Reaction Engineering

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OverviewCOMSOL in two minutesThe COMSOL product lineModeling in reaction engineeringReaction Engineering LabCOMSOL MultiphysicsExample studiesHeterogeneous catalysisHomogeneous catalysisConcluding remarks

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The COMSOL product line

Reaction EngineeringUnderstanding 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 EngineeringModeling is a natural part of developing and optimizing chemical processesEnters at all levelsModeling the chemical reactionsCalibrating the reaction model with experimental dataOptimizing the chemical process in ideal reactorsExploring design in detailed reactor geometries

Reactor ModelsSpace and time-dependent tank reactor

Reactor ModelsIdeal tank reactors are perfectly mixed

Reactor ModelsIdeal tank reactors are perfectly mixed

Reactor ModelsSpace and time-dependent flow reactor

Reactor ModelsIdeal tubular reactors are at steady-state

Reactor ModelsIdeal tubular reactors are at steady-state

Ideal or space-dependent models?Ideal reactorsWell established conceptOften adequateComputationally cheap

Space-dependent reactorsDetailed reactor information, e.g.Temperature distributionThe effect of recirculation zonesDetailed mass transport in concentrated mixtures etcComputationally demanding

Reaction Engineering LabScreen and evaluate reaction setsCalibrate the chemistry with experimental dataOptimizing the chemical process in ideal reactorsTransfer the kinetic model and physical properties of the reacting mixture from ideal reactors to space-dependent systems

Chemical ReactionsScreen reaction sets

Chemical ReactionsCalibrate the chemical model with experimental datak1= 4.8 103 [s-1]k2= 4.9 106 [s-1]k3= 5.1 106 [s-1]rate constants

Ideal Reactor ModelsIdeal tank reactorsBatch reactorSemibatch reactorCSTR

Ideal tubular reactorsPlug-flow reactor

Ideal Reactor ModelsPerform reactor analysis and design

Space-dependent ModelsTransfer the kinetic model and physical properties of the reacting mixture from ideal reactors to space-dependent systemsMove into detailed reactor analysis and design

COMSOL MultiphysicsSet up and solve time and space-dependent modelsBuild your model by combining application modesFluid flowMass transportEnergy transport Structural mechanics ElectromagneticsExplore and optimize chemical processes in detailed reactor geometries

Chemical Engineering ModuleFluid flow application modesLaminar flowTurbulent flowFlow in porous mediaNon-Newtonian flowCompressible flowTwo-phase flow

Chemical Engineering ModuleMass transport application modesDiffusionConvection and DiffusionMulti-component transportIonic migration

Energy transport application modesConductionConvection and conductionRadiation

NOx reduction in a catalytic converterSelective reduction of NO by NH3Honeycomb monolith with V2O5/TiO2 catalystPlug-flow modelSpace-dependent modelImage courtesy of ArvinMeritor

NOx reduction in a catalytic converterCompeting reactionsNO reduction by NH3NH3 oxidation

Eley-Rideal kinetics

Plug-flow model of a channel

Reaction Engineering Lab

Space-dependent modelA cylindrical monolith channelFree flow in the center coupled to porous media flow in the catalytic wash-coatReactions occur in the porous wash-coat

catalytic wash-coatchannel inlet0.36 m

COMSOL Multiphysics

Homogeneous catalysis in a bubble columnIbuprofen synthesisBubble column reactor with organometallic Pd catalyst in the liquid phaseIdeal batch reactor modelSpace-dependent two-phase model

Ibuprofen synthesisHomogeneous catalysisPdCl2(PPh3)

Carbonylation reactionCO gas dissolves in the reacting phase

Reaction Engineering Lab

Space-dependent modelBubble columnTwo-phase flowGas bubbles drive the flow1 mm bubblesVolume fraction of gas; 0,005, 0,001, 0,05Reactions occur in the liquid phase

COMSOL Multiphysics

Liquid flow as function of volume fraction of gasVf = 0.005Vf = 0.001Vf = 0.05

Dissolution of CO gas in liquidVf = 0.005

Dissolution of CO gas in liquidVf = 0.01

Dissolution of CO gas in liquidVf = 0.05

Concluding remarksReaction Engineering LabExplore chemical modelsCalibrate with respect to experimentsIdeal reactor modeling

COMSOL MultiphysicsSpace and time-dependent reactorsFlow, mass and energy transportArbitrary physics couplings