Chemical Reaction Engineering Module | Simulation Software

ENVIRONMENTAL ENGINEERING: A filter system for a diesel engine includes a soot layer that builds up at the filter walls and is subsequently oxidized by both catalytic and noncatalytic reactions in the reactor volume and on a moving surface. All reactions are temperature and material transport dependent. The model shows the carbon dioxide concentration in the filter.

Chemical Reaction Engineering Module

The Chemical Reaction Engineering Module is tailor-made to study reacting systems including the effects of material and energy transport.

Starting with space-independent models, the module has tools to investigate kinetics using different chemistries, under the controlled conditions typical for laboratory scale and bench scale. To simulate realistic operating conditions, the module uses these chemistries and then includes the effects of space variations in composition and temperature.

The module targets industrial applications including the design of sensors in analytical instruments, catalysts and filter design in automotive exhaust systems, and process and product development of consumer products, fine and specialty chemicals, pharmaceuticals, and bulk chemical processing.

The Chemical Engineering Module and the Reaction Engineering Module have been replaced with the new Chemical Reaction Engineering Module in COMSOL Multiphysics v4.0a.

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Models

Analytical chemistry and forensic science
Batch reactors, fermenters and crystallizers
Biochemistry and food science
Bioengineering and drug-release applications
Catalytic combustion and reforming
Chemical reactor sizing and optimization
Chromatography and electrophoresis
Combustion chemistry
Corrosion
Cyclones, separators, scrubbers and leaching units
Environmental and atmospheric chemistry

Exhaust after-treatment and emission control
Filtration and sedimentation
Fuel cells and batteries
Heat exchangers and mixers
Homogeneous and heterogeneous two-phase flow — emulsions, suspensions, bubble columns and sparging
Homogeneous and heterogeneous catalysis
Industrial chemistry and technology
Kinetics modeling in chemical reactors
Materials and solid-state chemistry
Microfluidics and lab-on-chip devices
Multicomponent and membrane transport

Packed bed reactors
Petrochemistry and catalytic cracking
Pharmaceutical synthesis
Plug-flow and tubular reactors
Polymerization processes and non-newtonian fluid dynamics
Polymerization kinetics and manufacture
Pre-burners and internal combustion engines
Reformers and catalytic converters
Semiconductor manufacture and CVD
Surface chemistry kinetics and adsorption

In addition to the wide array of file formats supported by the COMSOL product family, the Chemical Reaction Engineering Module supports:

Material Data File Formats	Read	Write
NASA file (.dat)¹	Yes	No
CHEMKIN (.dat)¹	Yes	No
CAPE -OPEN¹ (direct connection)	n/a	n/a

See all supported file formats

Downloadable Mechanism, Thermodynamic and Transport Files		Other Data Resources
Combustion Research Centre, National University of Ireland A collection of oxidation mechanisms, for example hydrogen, biomass and natural gas. The GRI-Mech Homepage The GRI mechanism for natural gas combustion (version 3.0). Lawrence Livermore National Laboratory (LLNL) Mechanisms, thermodynamic and transport data for the combustion of long and short hydrocarbons and organophosphorus compounds. University of Leeds and the Eötvös University, Budapest Mechanisms for the oxidation of methane, nitrogen and sulphur. Also contains many useful links. Explosive Dynamics Laboratory, California Institute of Technology A fairly large collection of combustion mechanisms as well as the thermodynamic database of CHEMKIN II. Combustion Research, Massachusetts Institute of Technology (MIT) Mechanisms, thermodynamic and transport data for the modeling of acetylene, ethylene and benzene combustion, as well as for soot formation.	Combustion and Materials Chemistry, Åbo Akademi A detailed mechanism for the combustion of biomass. A.A. Konnov’s reaction mechanism Mechanisms, thermodynamic and transport data for modeling the combustion of small hydrocarbons. Combustion and Energy Department, Princeton University Database resources for the modeling of hydrocarbon and halogenated hydrocarbon oxidation. The Combustion Laboratory, University of Southern California Mechanisms, thermodynamic and transport data for modeling the combustion of gasoline constituents. Engine Research Center (ERC), University of Wisconsin A reduced reaction mechanism and thermodynamic data for the combustion of n-heptane.	The Jet Propulsion Laboratory, California Institute of Technology and NASA Resource for kinetic and photochemical data relevant for atmospheric studies (files in .pdf format). Laboratoire de Combustion et Systémes Rèactifs LCSR-CNRS, Orléans A database of kinetic parameters related to the reactions of oxygenated VOCs. The International Union of Pure Applied Chemistry (IUPAC) An extensive database with kinetic parameters related to atmospheric chemistry (files in .pdf format). NASA Ames Integrated Product Team on Devices and Nanotechnology A thermodynamic database for ions and radicals important in microelectronics manufacturing. The National Institute of Standards and Technology (NIST) Chemistry Web Book. http://webbook.nist.gov/chemistry/ Vast on-line database with sections detailing kinetic and thermodynamic data Sandia National Labs Thermodynamics resource A resource containing thermodynamic data for both gas and the condensed phase.

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Chemical Reaction Engineering Module | Simulation Software

Chemical Reaction Engineering Module

Downloadable Mechanism, Thermodynamic and Transport Files

Other Data Resources