Is it possible to use Perple_X to compute H20 and CO2 EOS?

jadconnolly / Perple_X

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Is it possible to use Perple_X to compute H20 and CO2 EOS? #6

Open Francyrad opened 2 months ago

Francyrad commented 2 months ago

Is it possible? When I usually compute a material i can only choose % of oxides. I ask then If there is an escamotage to do that

Francesco

jadconnolly commented 2 months ago

Yes, you can evaluate CO2 and H2O EoS directly using FLUIDS, FRENDLY, MEEMUM or VERTEX. The latter three programs require that you specify a thermodynamic data file.

Francyrad commented 2 months ago

Is there some tutorial how to do that? The purpose is to use them in ASPECT

jadconnolly commented 2 months ago

FLUIDS is, I hope, intuitive. FRENDLY requires: that you select a thermodynamic data file (e.g., hp02ver.dat), that you add the line "GFSM T" to perplex_option.dat, and that you select the phase of interest ("H2O" or "CO2"). The calculation with MEEMUM or VERTEX is as that of any other phase diagram section, as with FRENDLY I recommend adding "GFSM T" to the option file. If you have no experience running Perple_X one of the tutorials at www.perplex.ethz.ch may be helpful.

Francyrad commented 2 months ago

Thank you, i'll check them out!