SupPʜʀᴇᴇǫᴄ is an interactive program, developed to link Sᴜᴘᴄʀᴛʙʟ and Pʜʀᴇᴇǫᴄ to facilitate geochemical modeling at temperatures and pressures of interests that is above 25 °C and 1 bar. Such needs arise when one wishes to model geochemical reactions pertinent to clastic and carbonate diagenesis, geological carbon storage, geothermal energy, and igneous and metamorphic processes. David Parkhurst, the author of PHREEQC, has modified the code to accommodate speciation, solubility, reaction path, and coupled reactive transport modeling to 1000 °C and 5000 bars (v.3.6.4). Users would need to wait for David to release the desktop version or temporarily use the online version at https://models.earth.indiana.edu/phreeqc.php.
For documentation and citation, users should consult and refer to the article:
Zhang GR, Lu P, Zhang YL, Tu K, Zhu C (2020) SupPHREEQC: A program to generate customized PHREEQC thermodynamic database based on Supcrtbl. Computer and Geosciences v143:164560 DOI
Kindly report errors to Professor Chen Zhu (supcrt@indiana.edu). Tutorials, corrections, and updates may be found at Professor Zhu’s research web site https://hydrogeochem.earth.indiana.edu.
Users of this program should also acknowledge and cite these articles:
Johnson, J.W., Oelkers, E.H. and Helgeson, H.C. (1992) SUPCRT92 - A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1-bar to 5000-bar and 0 °C to 1000 °C. Computer and Geosciences 18:899-947.
Parkhurst, D.L., Appelo, C., 2013. Description of input and examples for PHREEQC version 3--A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Techniques and Methods 6-A43, U.S. Geological Survey, Reston, VA., 497.
Zimmer, K., Zhang, Y., Lu, P., Chen, Y., Zhang, G., Dalkilic, M., Zhu, C., 2016. SUPCRTBL: A revised and extended thermodynamic dataset and software package of SUPCRT92. Computer and Geosciences 90, 97-111
This material was partly supported by NSF grant EAR-1926734, the endowment for the Haydn Murray Chair, and the Office of the Vice Provost for Research of Indiana University.
This material was prepared, in part, sponsored by an agency of the United States Government or Indiana University. Neither the United States Government, nor Indiana University, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights.