Solver for chemical equilibrium [closed]

Question

Is there libraries (or software callable) to achieve the computation of chemical equilibrium (in particular for liquid and solid phases) ? (From Python, or through a wrapper i can write)

For example, given a solution of ions and solids, i would like to get the next equilibrium if i change the composition (addition or removal of a quantity of element).

Currently i use PHREEQC coupled with modules in Python (in particular Garlicsim) -writting this question i've just seen the project is abandonned...) to drive dynamic simulations.

It works, but now, i would like to go further and test other algorithms to process chemical equilibrium. In particular, i would like to test UNIQUAC and UNIFAC that seem to be promising.

I've seen projects like DWSIM, but it's oriented to liquid-vapor equilibrium (and it's a GUI over all, and written in VB).

I would be happy to get new ideas on this subject !

Xavier

Answer 1

You can check out Cantera, usable from Python, Fortran, C/C++. It's mostly used for gases, but has some liquid and solid capabilities like CHEMKIN, but is open source and free. You might be able to extend it to do what you want (and submit it back to them so others can use it).