ChemKinLib stands for Chemical Kinetics Library.
ChemKinLib consists of algorithms, functions, and documentation to allow the user to interpret the kinetics of a chemical reaction by returning the reaction rate for a system of chemical reaction(s). The library currently supports:
- Elementary reactions
- Irreversible reactions
- Reactions with constant reaction rate coefficients
- Reactions with Arrhenius reaction rate coefficients
- Reactions with modified Arrhenius reaction rate coefficients
This Python library is designed to have flexibility, extensibility, and ease of use. Our software design follows an object-oriented approach. The initial input provided by the user is an XML file while the individual parameters for a specific reaction are entered during runtime.
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Clone the repository into you local system.
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Open the 'parser.py' file and changed the variable 'path' to the location of your XML file (to be improved using
argparse). -
Run chemkin.py via terminal.
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Parameters specific to each reaction read from your XML file will be requested from you at run-time. (Ex. Concentrations, Temperature)
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Reaction rates for each individual reaction are then displayed on the screen.
The documentation for the library can be found here.
- numpy
- pytest
[Note : Anaconda's standard Python platform should suffice the dependency requirements.]
See LICENSE file distributed with ChemKinLib for more information.
Contributions are welcome (post project evaluation!). If you wish to contribute, please take a few moment to review the branching model this repository utilizes.
If you have questions or need help with using or contributing to the repository, feel free to ask questions through: