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Right now, ideal mixing is somewhat "hard coded" into the phase diagram construction code. One should ideally be able to feed in other thermodynamic models. I'm imagining something like:
rename the current h and s functions to h_idealmix, s_idealmix
make h and s keyword arguments to g_thermo
use AD to go from g_thermo -> µ_thermo for any model
I'd want to do some testing for e.g. RK polynomials to check that using AD doesn't slow things down here too much; if so there should definitely be an option to feed in analytic derivatives for chemical potential since they exist for most models, which would really be the more time-consuming part of building this, since the first two bullet points above are pretty trivial to implement.
The text was updated successfully, but these errors were encountered:
Right now, ideal mixing is somewhat "hard coded" into the phase diagram construction code. One should ideally be able to feed in other thermodynamic models. I'm imagining something like:
h
ands
functions toh_idealmix
,s_idealmix
h
ands
keyword arguments tog_thermo
g_thermo
->µ_thermo
for any modelI'd want to do some testing for e.g. RK polynomials to check that using AD doesn't slow things down here too much; if so there should definitely be an option to feed in analytic derivatives for chemical potential since they exist for most models, which would really be the more time-consuming part of building this, since the first two bullet points above are pretty trivial to implement.
The text was updated successfully, but these errors were encountered: