Chemistry - What software can calculate aqueous solution equilibria?
Solution 1:
ChemEQL is pretty nice in some instances and free, but it looks like it has been mostly abandoned.
I'm aware of Titrator, but it only runs on Windows and I've never had a chance to run it. It's also free.
I've heard good things about Visual MINTEQ, but it is Windows only and I've never had a chance to run it. Supposedly well maintained.
There is also PHREEQC, which sort of works on stuff other than Windows. I hear it is harder to use, but probably worth it.
Solution 2:
I've not tried it out, but implementations of ReaxFF may be suitable for your purposes. It performs atomistic finite-temperature simulation of reaction mixtures using a forcefield and as such is more general than your request but it seems like it could do the job.
It's available in ADF as an addon (note the nice demonstration of the time evolution of a combustion process), in LAMMPS (again, a cool demonstration of the concentration of species changing over time as a shockwave propagates through a crystal) and probably a lot of other packages.
Solution 3:
After some more search, I have found two pieces of software who do titration simulation, but are (as far as I can tell) only available in French:
- Xem and (I can't believe what I'm about to do)… Google translation of the same page
- Dozzzaqueux and translation
Solution 4:
While it is primarily constructed to perform titration and equilibrium calculations on metal coordination complexes, once you get used to its syntax HySS can be effectively used to simulate acid/base equilibria and titrations. One bonus of HySS is that it also treats solids (precipitates), which can be useful for, e.g., poorly soluble phenol derivatives.
Windows-only, unfortunately.