PyGCC: A tool for (amongst other things) making PFLOTRAN thermodynamic databases

[benjami...@gmail.com]

Hello PFLOTRAN users,

Adedapo Awolayo and I have written a Python code that integrates the capabilities of DBCreate, SUPCRT92, DEW, and numerous other codes into a single, easy to use, no-Fortran-compilers-required package that we are calling PyGeoChemCalc (PyGCC). Importantly for the members of this group, PyGCC can be used to create thermodynamic databases for PFLOTRAN at user-specified temperature and pressure conditions.

You can learn about PyGeoChemCalc here (https://pygcc.readthedocs.io/en/latest/) as well as in the attached manuscript we submitted to Chemical Geology earlier this month. I would be happy to help you get it installed if you have any issues, and both Dapo and I would love to hear any feedback that you have in terms of functionality.

Best wishes,

Ben

[Peter Lichtner]

Ben: sounds great! Did you integrate Debye-Huckel parameters too? PFLOTRAN isn’t yet setup to read in the Debye-Huckel coefficients and use them outside its current temperature range. Maybe now is the time to fix that.

…Peter

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<AwolayoTutolo_pyGCC.pdf>

[benjami...@gmail.com]

Yes we do have the ability to calculate D-H parameters and these are directly incorporated into output databases when PyGCC makes them for GWB and EQ3/6. In PFLOTRAN's case, they don't go anywhere because we have nowhere to put them. I agree that it would be ideal to read the D-H params from the database rather than hard-wiring them. Should be a straightforward fix, eh?

Ben

[mohammad masoudi]

Dear Ben,

This sounds really good!
I tried to model halite precipitation during CO2 injection some times ago but I gave up because of lacking Pitzer’s model in PFLOTRAN. For that range of salinity the current model does not give an accurate estimate of halite solubility. 

Do you think that  PyGCC can solve this problem?

Regards,

Mohammad