Chemical Reaction Engineering Module
Chemical Reaction Engineering Module
Model Mass and Energy Balances with the 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.
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.
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.
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
- Thermodynamic properties database for calculating physical properties in fluids
- 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
Simulating the Release Mechanism in Drug-Eluting Stents
T. Schauer, I. Guler Boston Scientific Corporation, MN, USA
Stent insertion through the coronary artery is a common procedure used to treat restricted blood flow to the heart caused by stenosis. Following the procedure, restenosis may occur due to excessive tissue growth around the stent. Researchers at Boston Scientific are using multiphysics simulation to better understand how drug-eluting stents ...
Modeling the Electrochemistry of Blood Glucose Test Strips
Stephen Mackintosh Lifescan Scotland UK
Lifescan Scotland is a medical device company that designs and manufactures blood glucose monitoring kits for the global diabetes market. These involve the self-monitoring of blood glucose levels through specialized monitoring systems and test strips that comprise of a plastic substrate, two carbon-based electrodes, a thin dry reagent layer, and ...
Separation Through Dialysis
Dialysis is a widely used chemical species separation method. One such example is hemodialysis, which acts as artificial kidneys for people with renal failure. In dialysis, only specific components are allowed to diffuse through the membrane, based on differences in molecular size and solubility. The Membrane Dialysis app simulates a process for ...
A Multiscale 3D Packed Bed Reactor
One of the most common reactors in the chemical industry, for use in heterogeneous catalytic processes, is the packed bed reactor. This type of reactor is used both in synthesis as well as in effluent treatment and catalytic combustion. This model is set up to calculate the concentration distribution in the reactor gas that flows around the ...
Biosensor Design
Surface reactions with adsorption-reaction-desorption steps are common in for example photocatalysis and biosensors. A flow cell in a biosensor contains an array of micropillars for adsorption of for example antigens in aqueous solutions. A signal proportional to the surface coverage can be detected in a sensor, for example through ...
Porous Reactor with Injection Needle
Modeling packed beds, monolithic reactors, and other catalytic heterogeneous reactors is substantially simplified with the Reacting Flow in Porous Media multiphysics interface. This defines the diffusion, convection, migration, and reaction of chemical species for porous media flow without having to set up separate interfaces and couple them. The ...
Transport in an Electrokinetic Valve
This application presents an example of pressure driven flow and electrophoresis in a 3D micro channel system. Researchers often use a device similar to the one in this model as an electrokinetic sample injector in biochips to obtain well-defined sample volumes of dissociated acids and salts and to transport these volumes. Focusing is obtained ...
Analysis of NOx Reaction Kinetics
This suite of examples illustrate the modeling of selective NO reduction, that occurs as flue gases pass through the channels of a monolithic reactor in the exhaust system of a motored vehicle. The simulations are aimed at finding the optimal dosing of NH3, the reactant that serves as reducing agent in the process. Three different analyses are ...
Syngas Combustion in a Round-Jet Burner
The model simulates non-premixed turbulent combustion of syngas (synthesis gas) in a simple round-jet burner. Syngas is a gas mixture, primarily composed of hydrogen, carbon monoxide and carbon dioxide. The name syngas relates to its use in creating synthetic natural gas. In the model, syngas is fed from a pipe into an open region with a slow ...
Thermal Decomposition
In this tutorial, the heat and mass transport equations are coupled to laminar flow in order to model exothermic reactions in a parallel plate reactor. It exemplifies how you can use COMSOL Multiphysics to systematically set up and solve increasingly sophisticated models using predefined physics interfaces.
Liquid Chromatography
High-performance liquid chromatography (HPLC) is a common method of separating, identifying, and quantifying each chemical compound in a mixture. HPLC is found in the pharmaceutical, biotech, and food industries. The Liquid Chromatography app simulates the separation of two species within a generic liquid chromatography column. Simulations can ...
Chemical Vapor Deposition of GaAs
Chemical vapor deposition (CVD) allows a thin film to be grown on a substrate through molecules and molecular fragments adsorbing and reacting on a surface. This example illustrates the modeling of such a CVD reactor where triethyl-gallium first decomposes, and the reaction products along with arsine (AsH3) adsorb and react on a substrate to form ...
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