search

VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)
https://vlachosgroup.github.io/pMuTT/
40 stars 23 forks source link

Documentation request : kwargs, partial pressures and 2D phase diagrams #195

Open MCVifpen opened 2 years ago

MCVifpen commented 2 years ago

Hello,

I find it hard to get information on how to use kwargs to compute the effects of partial pressures on Gibbs free energies.

I've managed to do some calculations by trial and error after digging into the code, but I'm not fully reassured I'm doing the right thing. Moreover, I need to compute a phase diagram of some bulk compounds, as a function of T and the partial pressure of one component in a gas mixture, and I do not know how to do it. But I know that there is some kwargs trick get that done.

So, more information about kwargs will be highly appreciated.

Thanks.

Regards, MCV

jonlym commented 2 years ago

This is a great point. You can find some information here where we specify partial pressures for a Reaction object. I'm not entirely sure if it works with PhaseDiagram .