Chemical Reaction Engineering Module
Chemical Reaction Engineering Module
Model Mass and Energy Balances with the Chemical Reaction Engineering Module
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.
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
- 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
- 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
- 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
|CHEMKIN®1||.dat, .txt, .inp3||Yes||No|
|CAPE-OPEN (direct connection)1||n/a||N/A||N/A|
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
|Downloadable Mechanism, Thermodynamic and Transport Files|
|Other Data Resources|
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 ...
Simulating the Release Mechanism in Drug-Eluting Stents
T. Schauer, I. Guler Boston Scientific Corporation, MN, USA
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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 ...
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 ...
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 ...
In fuel cell power generators, a steam reformer unit typically produces the hydrogen needed for the cell stack. This example illustrates the modeling of a steam reformer. The reformation chemistry occurs in a porous catalytic bed where energy is supplied through heating tubes to drive the endothermal reaction system. The reactor is enclosed in ...
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 ...
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 ...
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 ...
Dissociation in a Tubular Reactor
Tubular reactors are often used in continuous large-scale production, for example in the petroleum industry. One key design parameter is the conversion, or the amount of reactant that reacts to form the desired product. In order to achieve high conversion, process engineers optimize the reactor design: its length, width and heating system. An ...
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.
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