Chemical Reaction Engineering Module
Software for Modeling Mass and Energy Balances and Chemical Reactions
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.
- Concentration levels in a CSTR for the production of ibuprofen over time.
- Using a plug-flow reactor model, the concentrations of chemical species along the length of a packed bed catalytic reactor are simulated assuming heterogeneous conditions and user-specific kinetics.
- Concentration isosurfaces in a 3D monolithic reactor.
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 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.
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 a ...
Porous Reactor with Injection Needle
This model treats the flow field and species distribution in an experimental reactor for studies of heterogeneous catalysis. The model exemplifies the coupling of free and porous media flow in fixed bed reactors. The reactor consists of a tubular structure with an injection tube that has its main axis perpendicular to the axis of the reactor. ...
In this tutorial model, couple heat and mass transport equations to laminar flow in order to model exothermic reactions in parallel plate reactor. It exemplifies how COMSOL Multiphysics allows you to systematically set up and solve increasingly sophisticated models using predefined physics interfaces.
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 ...
This model 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 through ...
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 ...
Surface Reactions in a Biosensor
A flow cell in a biosensor contains an array of micropillars. The curved side of the pillars are coated with an active material that allows for the selective adsorption of analyte species in the sample stream. The adsorbed species produce a signal that is dependent upon the local concentration at the pillar surfaces. This example investigates the ...
Separation Through Dialysis
Dialysis is frequently used membrane separation process. An important application is hemodialysis, where membranes are used as artificial kidneys for people suffering from renal failure. Other applications include the recovery of caustic colloidal hemicellulose during viscose manufacturing, and the removal of alcohol from beer. In the dialysis ...
NOx Reduction in a Monolithic Reactor
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 ...
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 ...
Carbon Deposition in Heterogeneous Catalysis
Carbon deposition onto the surface of solid catalysts is commonly observed in hydrocarbon processing. Carbon deposits can affect both the activity of catalysts as well as the flow of gas through a catalyst bed. This example investigates the thermal decomposition of methane into hydrogen and solid carbon. In a first model the isothermal process ...