Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Easier extension to other thermodynamic models for phase diagrams #54

Open
rkurchin opened this issue Aug 19, 2022 · 0 comments
Open

Easier extension to other thermodynamic models for phase diagrams #54

rkurchin opened this issue Aug 19, 2022 · 0 comments
Labels
enhancement New feature or request

Comments

@rkurchin
Copy link
Member

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.

@rkurchin rkurchin added the enhancement New feature or request label Aug 19, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

1 participant