Chemical Reaction Engineering Module

Model Mass and Energy Balances with the Chemical Reaction Engineering Module

Chemical Reaction Engineering Module

A plate reactor where chemical reactions occur throughout and reacting chemicals are introduced at two points in the reactor.

Perfect for All Unit Operations in Chemical & Process Industries

Optimizing chemical reactors, filtration equipment, mixers, and other processes is made easy with the Chemical Reaction Engineering Module. It contains the tools for you to simulate material transport and heat transfer together with arbitrary chemical kinetics in all types of environments - gases, liquids, porous media, on surfaces, and within solid phases - or combinations of all of these. This makes it perfect for all facets of the chemical and process industries, and even within environmental engineering where the "process unit" or "chemical reactor" is the environment surrounding you.

Convection & Diffusion with Arbitrary Chemical Kinetics

The Chemical Reaction Engineering Module contains intuitive user interfaces for you to define material transport in dilute and concentrated solutions or mixtures through convection, diffusion, and ionic migration of an arbitrary number of chemical species. These are easily connected to definitions of reversible, irreversible, and equilibrium reaction kinetics that can be described by the Arrhenius equation, or any arbitrary rate law, where the effects of concentration and temperature on the kinetics can be included. The interface for defining chemical reactions is straightforward as chemical formulas and equations are entered essentially as you would write them on paper. COMSOL sets up the appropriate reaction expressions using the mass action law, which you can alter or override as you desire. The stoichiometry in your reaction formulas is used to automatically define mass and energy balances, either for homogeneous or heterogeneous reactor conditions; in bulk or on surfaces.


Additional Images:

  • Round Jet Burner: Simulation of turbulent combustion in a round jet burner. Results show the temperature and CO2 mass fraction in the reacting jet. Round Jet Burner: Simulation of turbulent combustion in a round jet burner. Results show the temperature and CO2 mass fraction in the reacting jet.
  • Biosensor Flow Cell: Simulation of a flow cell containing micropillars coated with an active material to support the adsorption of an analyte. Results show velocity streamlines and the concentration distribution of the adsorbed species. Biosensor Flow Cell: Simulation of a flow cell containing micropillars coated with an active material to support the adsorption of an analyte. Results show velocity streamlines and the concentration distribution of the adsorbed species.
  • Tubular Reactor Simulator: This is an app that simulates a tubular gas reactor, chemical reactions take place in a stream of gas that carries reactants from the inlet to the outlet. Mass and energy transport occur through a convection-diffusion and convection-conduction processes. Tubular Reactor Simulator: This is an app that simulates a tubular gas reactor, chemical reactions take place in a stream of gas that carries reactants from the inlet to the outlet. Mass and energy transport occur through a convection-diffusion and convection-conduction processes.
  • Water Purification by Silver Complexation: Many industrial processes leave remainders of toxic dissolved metal ions in process flows. This model example shows a purification reactor where silver ions are complexated to diamine-silver for removal. Water Purification by Silver Complexation: Many industrial processes leave remainders of toxic dissolved metal ions in process flows. This model example shows a purification reactor where silver ions are complexated to diamine-silver for removal.
  • Tubular Reactor Simulator: This is an app that simulates a tubular gas reactor, chemical reactions take place in a stream of gas that carries reactants from the inlet to the outlet. Mass and energy transport occur through a convection-diffusion and convection-conduction processes. Tubular Reactor Simulator: This is an app that simulates a tubular gas reactor, chemical reactions take place in a stream of gas that carries reactants from the inlet to the outlet. Mass and energy transport occur through a convection-diffusion and convection-conduction processes.
  • Packed Bed Reactor: This model calculates the concentration distribution of the reactor gas that flows around catalytic pellets, by also using an extra dimension to model its concentration distribution inside each of the porous catalytic pellets. Shown are the velocity streamlines at the bottom part of the reactor, where the color plot indicates the concentration. Packed Bed Reactor: This model calculates the concentration distribution of the reactor gas that flows around catalytic pellets, by also using an extra dimension to model its concentration distribution inside each of the porous catalytic pellets. Shown are the velocity streamlines at the bottom part of the reactor, where the color plot indicates the concentration.

Complete Transport Phenomena

Tools for calculating thermodynamics properties, including from external sources, are included in the Chemical Reaction Engineering Module so as to augment the coupling of heat transport and enthalpy balances to your material transport and chemical reactions. User interfaces for defining momentum transport are also available for you to consider the complete description of your process' transport phenomena. This includes laminar and porous media flow described by the Navier-Stokes equation, Darcy's Law, and the Brinkman Equations. By coupling the CFD Module or Heat Transfer Module to your modeling, you are also able to incorporate turbulent flow, multiphase flow, and nonisothermal flow, as well as radiation heat transfer.

An Integral Part of Optimizing Your Chemical Reaction Processes

The Chemical Reaction Engineering Module is useful for engineers and scientists working for example within the chemical, process, electric power, pharmaceutical, polymer, and food industries where material transport and chemical reaction are integral to the process you are working with. It provides tools to study all facets of these applications: from test tube studies in a lab, to an overhaul of a chemical reactor in the middle of a plant. Your chemical kinetics can be intrinsically simulated in controlled environments to accurately describe your chemical kinetics using built-in features, when combined with the Optimization Module, for parameter estimation and comparison to experimental data. From here, the Chemical Reaction Engineering Module provides a number of pre-defined reactor types for more involved studies:

  • Batch and Semibatch Reactors
  • Continuous Stirred Tank Reactors (CSTR)
  • Plug Flow Reactors

These are all supplied with appropriate definitions for constant or varying masses or volumes, as well as isothermal, nonisothermal and adiabatic conditions. Perfect for incorporating your optimized kinetics in a process environment, these simple models allow for increased understanding of your system, and let you simulate a myriad of different operating conditions. With all the knowledge you gain from this, your next step is to optimize your unit's design and fine-tune your operating conditions through a full 2D axisymmetric or 3D model. The Generate Space-Dependent Model feature can be used to fully incorporate your system's mass and energy balances together with fluid flow and chemical rate of reactions.

Chemical Reaction Engineering Module

Product Features

  • Automatic ideal reactor models with generation of kinetic expressions based on chemical formulas.
  • Mass transfer in dilute and concentrated mixtures
  • Mass transfer through diffusion, convection and ionic migration
  • Multicomponent mass transport
  • Fickian, Nernst-Planck, Maxwell-Stefan, and Mixture-averaged transport
  • Multicomponent diffusivity accounting for the Soret effect
  • Diffusion in thin layers
  • Diffusion barriers
  • Species transport and heat transfer in porous media
  • Porosity correction models for the mass transport parameters
  • Laminar and porous media flow
  • Hagen-Poiseuille equation
  • Navier Stokes, Darcy's Law and the Brinkman Equations
  • Reacting flow
  • Surface diffusions and reactions
  • Adsorption, absorption and deposition of species at surfaces
  • Nernst-Planck-Poisson Equations
  • Electrophoretic Transport
  • Multiscale transport and reaction features
  • Unlimited number of chemical species in arbitrary definitions of chemical reaction kinetics in isothermal and non-isothermal environments
  • Arrhenius model
  • Adsorption isotherms, absorption and deposition of species at surfaces
  • Free and porous media reacting flow
  • CHEMKIN® file import functionality for kinetics data, thermodynamic and transport properties
  • Support for thermodynamic databases on the CAPE-OPEN format

Application Areas

  • Batch, plug-flow/tubular, and tank reactors
  • Reactor design, sizing and optimization
  • Multicomponent and membrane transport
  • Packed bed reactors
  • Adsorption, absorption, and deposition on surfaces
  • Biochemistry and food science
  • Pharmaceutical synthesis
  • Plastics and polymer manufacture
  • Electrochemical Engineering
  • Chromatography
  • Osmosis, electrophoresis and electroosmosis
  • Filtration and sedimentation
  • Exhaust after-treatment and emission control
  • Fermentation and crystallization devices
  • Cyclones, separators, scrubbers, and leaching units
  • Pre-burners and internal combustion engines
  • Monolithic reactors and catalytic converters
  • Selective catalytic reduction and SCR catalysts
  • Hydrogen reformers
  • Semiconductor processing and CVD
  • Microfluidics and lab-on-chip devices

Material Databases

File Format Extension Read Write
CHEMKIN®1 .dat, .txt, .inp3 Yes No
CAPE-OPEN (direct connection)1 n/a N/A N/A
LXCAT file2 .lxcat,.txt Yes No

1 Any file format is allowed, these are the most common extensions
2Requires the Plasma Module
3Any extension is allowed; These are the most common extensions

View all COMSOL supported file formats


Data Resources:

Downloadable Mechanism, Thermodynamic and Transport Files
Other Data Resources

Modeling the Electrochemistry of Blood Glucose Test Strips

Simulating the Release Mechanism in Drug-Eluting Stents

A Multiscale 3D Packed Bed Reactor

Porous Reactor with Injection Needle

Separation Through Dialysis

Dissociation in a Tubular Reactor

Chemical Vapor Deposition of GaAs

Analysis of NOx Reaction Kinetics

Transport in an Electrokinetic Valve

Syngas Combustion in a Round-Jet Burner

Biosensor Design

Liquid Chromatography

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