Chemical Equilibrium Solver

Question

Are there libraries (or software called) to achieve a calculation of chemical equilibrium (in particular, for liquid and solid phases)? (From Python or through a wrapper that I can write)

For example, given the solution of ions and solids, I would like to get the following balance if I change the composition (adding or removing the amount of element).

I am currently using PHREEQC in conjunction with modules in Python (notably Garlicsim) - while rewriting this question, I just saw that the project was left ...) for dynamic modeling.

This works, but now I would like to go further and test other algorithms for processing chemical equilibrium. In particular, I would like to check out UNIQUAC and UNIFAC, which seem promising.

I have seen projects like DWSIM , but it is focused on equilibrium with liquid vapor (and it is a graphical interface above all, and is written in VB).

I would be happy to get new ideas on this!

Xavier

Answer 1

You can check Cantera using Python, Fortran, C / C ++. It is mainly used for gases, but it has some liquid and strong features like CHEMKIN, but it is open source and free. You could expand it to do what you want (and send it back to them so others can use it).