I have used HSC to calculate thermochemistry and electrochemical phase diagrams. You might find the package in it that you need.

http://www.outotec.com/en/Products--services/HSC-Chemistry/

Depends on the p-T regime your are talking about. :-)))

For low P-T conditions in aqeous solutions you might look at Phreeqci (available from the USGS website).

For very high p-t- conditions you might try supcrt92, which is still available at http://www.predcent.org/download/supcrt.html

Regards

Stefan

Have you tried THERMOCALC?

Hi,

HSC Chemistry would not help, if you do not know the activity coefficients functional dependence (must be entered manually in GIbbs module INI file). Same concerns all others, unless soluitons in question are already in the databases. For example FactSAGE provides an option to use real or ideal gas phase (in the first option, you may see fugacities of the gas components after running Equilib mode and plotting the results. For ideal phase activities are naturally equivalent to concentrations).

So maybe the question is which database you need to consist compounds of interest?

If you already have such database (and even in a correct format), you may try MatCalc (like Thermocalc but almost free). If you have equations for parameters, you may try to create a proper database (depending on the software you are going to use).

Hope it helps.

Hello, I would say ThermCalc or Factsage.

I am using FactSage, which does not only do the Gibbs energy minimization, but comes also along with a good choice of databases (thousands of substances + many mixtures). Other data (if available) can be added by hand. Optimization of Gibbs free energy (for substances + excess data for mixtures) is possible too.

Hi,

i saw that SUPCRT92 has been suggested for high temperatures and pressures computations in this conversation. does anybody know if it is suitable for mineral equilibria thermodynamic constants computation in deep sedimentary basins? does anybody know if it is still available for free download? i tried to use the use link suggeted by Stefan but it doesn't work anymore...

thank you 

Giulia

FactSage is what you need. You can contact the developer and they will kindly help you.

Ali

Hi,

FactSage can be very helpful. Go to the web site http://www.factsage.com for more information. It is important to contact the developers with regard to the chemical elements in your system.

I hope this helps.

Best Regards

http://www.factsage.com