How to add new mineral(s) as a reactant(s) if that one is not available in the minerals list

[AliMahaqi]

Hello Jia,

I really appreciate your time to respond.

How can I add a new mineral as a reactant once it's not available. For example, I want to add labradorite or augite as a reactant but those are not available in the list.

[Jia Wang]

Hello,

You're welcome. I am glad that was helpful. The GWB applications draw its aqueous species, gas species, and mineral reactions from a thermodynamic database loaded. If the mineral(s) of interest is not in the thermodynamic database, you would need to add it accordingly.

For minerals with a fixed composition, you can add in a new entry using the TEdit application. For the new mineral to be considered in the simulation, you must at least designate one log K value for the mineral reaction. You can find more information regarding TEdit, in section 9 of the GWB Essentials Guide. For dataset formats, please see the Thermo datasets chapter of the GWB Reference Manual.

Since labradorite and augites are both a part of solid solutions series, you might also consider using one the solid solution models available. Starting in GWB 2022, you can model binary solutions using the ideal molecular mixing or the non-ideal Guggenheim activity model, using either the discrete or continuous implementation. You can add the solid solution to your thermodynamic dataset or configure it within the GWB apps at run time. For more information, please see section 2.5, Solid solutions, in the GWB Essentials Guide.

Best regards,
Jia Wang
Aqueous Solutions LLC