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Coverage-dependent thermochemistry for catalysis #2646

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Coverage-dependent thermochemistry for catalysis #2646

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Commits on Apr 1, 2024

  1. Add thermodynamic coverage dependent models in surface reactor

    @12Chao
    12Chao committed Apr 1, 2024
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  2. add thermo coverage dependence instance while reading the file

    @12Chao
    12Chao committed Apr 1, 2024
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  3. add import copy package

    @12Chao
    12Chao committed Apr 1, 2024
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  4. add the instances for thermo coverage dependence

    @12Chao
    12Chao committed Apr 1, 2024
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  5. add polynomial thermodynamic coverage model to Wilhoit, NASA, and the… 

    …rmodata
    @12Chao
    12Chao committed Apr 1, 2024
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  6. declare _thermo_coverage_dependence in the pxd files

    @12Chao
    12Chao committed Apr 1, 2024
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  7. fix the typos, and add the missing import command line

    @12Chao
    12Chao committed Apr 1, 2024
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  8. Add thermo_coverage_dependence as new property to NASA

    @12Chao
    12Chao committed Apr 1, 2024
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  9. Move thermo_coverage_dependence from NASAPolynomial to NASA

    @12Chao
    12Chao committed Apr 1, 2024
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  10. Add unit test for coverage dependent thermodynamics in RMG thermo cla… 

    …sses
    @12Chao
    12Chao committed Apr 1, 2024
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  11. check thermo_coverage_dependence is not empty

    @12Chao
    12Chao committed Apr 1, 2024
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  12. Fix the bug for calculating thermo coverage dependent correct values

    @12Chao
    12Chao committed Apr 1, 2024
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  13. add a big matrix for species Gibbs free energy corrections

    @12Chao
    12Chao committed Apr 1, 2024
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  14. correct Gibbs free energy for each species based on its 3-parameter p… 

    …olynomial thermo coverage depedent model
    @12Chao
    12Chao committed Apr 1, 2024
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  15. use stoichiometric matrix to calculate the correct value for Keq

    @12Chao
    12Chao committed Apr 1, 2024
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  16. Add unit tests for thermo coverage dependent models in surface solver… 

    … tests
    @12Chao
    12Chao committed Apr 1, 2024
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  17. use isomorphic check to check if thermo coverage dependent species ar… 

    …e in the model
    @12Chao
    12Chao committed Apr 1, 2024
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  18. delete unused instances

    @12Chao
    12Chao committed Apr 1, 2024
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  19. Add solver unit test for thermodynamic coverage dependent models

    @12Chao
    12Chao committed Apr 1, 2024
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  20. save thermo coverage dependent models as numpy arrays instead a list … 

    …of rmg quantities
    @12Chao
    12Chao committed Apr 1, 2024
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  21. create a subclass of numpy array overriding __repr__ method

    @12Chao
    12Chao committed Apr 1, 2024
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  22. create thermo coverage dep polynomial model in numpy array class with… 

    … new __repr__ method
    @12Chao
    12Chao committed Apr 1, 2024
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  23. use adjacency list as the key of thermo cov dep models

    @12Chao
    12Chao committed Apr 1, 2024
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  24. adjust the method to read data from numpy arrays instead list

    @12Chao
    12Chao committed Apr 1, 2024
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  25. Write thermo coverage dependent data to Cantera yaml file

    @12Chao
    12Chao committed Apr 1, 2024
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  26. Use chemkin strings instead of labels when writing to yaml files

    @12Chao
    12Chao committed Apr 1, 2024
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  27. Write the thermo coverage dependent data to yaml files in right format

    @12Chao
    12Chao committed Apr 1, 2024
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Commits on Apr 2, 2024

  1. Add thermo_coverag_dependence as an instance for class RMG

    @12Chao
    12Chao committed Apr 2, 2024
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