Chemical Reaction Engineering Module Software
Mathematical models help scientists, developers, and engineers understand processes, phenomena, and designs of reacting systems. The Chemical Reaction Engineering Module, an add-on to the COMSOL Multiphysics® software platform, provides a user interface for creating, inspecting, and editing model equations, kinetic expressions, functions, and variables. After developing a validated model, it can be used for different operating conditions and studies, leading to new ideas as a result of the intuitive understanding of the relation between hypothesis and results. Solving the model equations over and over for different inputs leads to a true understanding of the studied system. Additionally, the Chemical Reaction Engineering Module, along with other tools in COMSOL Multiphysics®, is developed with optimization in mind, providing state-of-the-art mathematical and numerical methods adapted for chemical systems.
What You Can Model with the Chemical Reaction Engineering Module
- Modeling detailed reaction mechanisms in chemical kinetics studies
- Elementary steps
- Activation energies
- Frequency factors
- Chemical composition
- Modeling ideal systems
- Batch reactors
- Semibatch reactors
- Continuous stirred tank reactors
- Tubular reactors
- Plug flow reactors
- Calculating thermodynamic and transport properties for:
- Gas-liquid systems (flash calculations)
- Liquid-liquid systems
- Gas-liquid-liquid systems
- Modeling and simulating industrial processes
- Analytical methods in sensors
- Automotive applications
- Chemical vapor deposition
- Environmental sciences
- Food processing
- Inorganic synthesis in the bulk chemical industry
- Medical technology
- Petrochemical industry
- Pharmaceutical processes
- Model transport phenomena in concentrated mixtures and dilute solutions combined with:
- Heat transfer
- Laminar and turbulent flow
- Multiphase flow
- Porous media flow
Realistic descriptions of reacting systems in scientific and engineering studies often need to incorporate both transport phenomena and chemical reactions to understand and optimize a process or design. The Chemical Reaction Engineering Module is tailored for the typical workflow in chemistry and chemical engineering investigations, which involve the following incremental steps:
- Studying ideal, perfectly mixed systems for identifying reaction mechanisms and estimating kinetic parameters, such as frequency factors and activation energies.
- Calculating thermodynamic and transport properties.
- Extending the investigations to space-dependent systems, where spatial variations in temperature and composition may be present. This means that transport of chemical species, heat transfer, and fluid flow have to be taken into account in conjunction with chemical reactions.
- Modeling and estimating effective transport properties in porous media or for turbulent flows, in combination with the CFD Module.
The workflow described above can be applied in many different fields that involve chemical reactions and in all scales, from nanotechnology and microreactors to environmental studies and geochemistry.
The module allows engineers, scientists, and designers to quickly and efficiently define models, solve the model equations, perform parameter analysis, and evaluate the results from simulation studies. In addition, the whole process, from model definition to the presentation of the results, is documented in the software for transparency and reproducibility.