This branch mainly adds the ability to use Gibbs free energy (GFE) tables for computing reversed reaction rates. This is different from the already used NASA-polynomials because those are Gibbs free energy of formation (GFEoF) and cannot be mixed with with GFE tables. GFE tables for 72 species have been computed by me and added to KROME (data/thermochemistry). The details on calculations, data, references, plus the data itself can be found on a public directory of my Google Drive, which also points to my repository with the scripts used to calculate these tables. Although the Google Drive contains all info files, I’ve also written a Bitbucket wiki that, once merged, I can put on the KROME repo wiki.
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This branch also contains an extra reaction network suitable for an AGB wind plus nucleation reactions and additional reactions with Ti, Mg, Al - oxides.
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You might note that some commits undo previous commits. That’s because during this procedure, I’ve encounterd issues, changed my mind, and opted for better things.
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I’ve been working on this branch for a while because understanding, calculating, and gathering data on quantum chemistry took some time. If you have any questions, just ask me.
This branch mainly adds the ability to use Gibbs free energy (GFE) tables for computing reversed reaction rates. This is different from the already used NASA-polynomials because those are Gibbs free energy of formation (GFEoF) and cannot be mixed with with GFE tables. GFE tables for 72 species have been computed by me and added to KROME (data/thermochemistry). The details on calculations, data, references, plus the data itself can be found on a public directory of my Google Drive, which also points to my repository with the scripts used to calculate these tables. Although the Google Drive contains all info files, I’ve also written a Bitbucket wiki that, once merged, I can put on the KROME repo wiki.
Â
This branch also contains an extra reaction network suitable for an AGB wind plus nucleation reactions and additional reactions with Ti, Mg, Al - oxides.
Â
You might note that some commits undo previous commits. That’s because during this procedure, I’ve encounterd issues, changed my mind, and opted for better things.
Â
I’ve been working on this branch for a while because understanding, calculating, and gathering data on quantum chemistry took some time. If you have any questions, just ask me.
Cheers
Jels