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adelq / thermochem

Useful Python modules for Thermodynamics and Thermochemistry
http://thermochem.readthedocs.io
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JANAF_index.txt #21

Closed ayushsgupta closed 3 years ago

ayushsgupta commented 4 years ago

Hi there, I'm interested in using the thermochem package to access JANAF data. Out of curiosity, how did you originally gather the data to generate JANAF_index.txt?

ZGainsforth commented 4 years ago

Hi Ayush, I contacted the maintainers of the JANAF database and they sent me the info. https://janaf.nist.gov I think they have made it available on their website now also: https://janaf.nist.gov/formula.html

I use the code fairly regularly to get at the JANAF data for my own work, so don't hesitate to ping me if you need sample code or help with something.

ayushsgupta commented 4 years ago

Great, thanks! I just need to access experimental enthalpies of formation for various binary compounds. I'm guessing I would enter the specified parameters into Janafdb.getphasedata to get a JanafPhase object on which I'd call DeltaH()?

ZGainsforth commented 4 years ago

That's correct. Like this to get the value in kJ/mol at 500, 550 and 1800 K.

from thermochem.janaf import Janafdb db = Janafdb() p = db.getphasedata(formula='O2Ti', name='Rutile', phase='cr') print(p.DeltaH([500, 550, 1800])) [-943670. -943229.5 -936679. ]

ayushsgupta commented 4 years ago

Thanks!