Introduction to SupPʜʀᴇᴇǫᴄ

This work 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.

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 oC and 1 bar. Such needs arise when one wishes to model geochemical reactions pertinent to clastic and carbonate diagenesis, geological carbon storage, and geothermal energy. Currently, the temperature range is limited by the Pʜʀᴇᴇǫᴄ code to ~0-330 °C.

Please refer the following article when you utilize the SupPʜʀᴇᴇǫᴄ code and accompanying database:

  • Zhang GR, Lu P, Zhang YL, Huang Y, Zhu C (in review) SupPʜʀᴇᴇǫᴄ: A program to generate customized Pʜʀᴇᴇǫᴄ thermodynamic databases from Sᴜᴘᴄʀᴛʙʟ and extend calculations to elevated pressures and temperatures. Computer and Geosciences

We strongly recommend users of this program also acknowledge and cite these articles:

  • 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.
  • 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.
  • 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



fig1c.png

Fig. 2. T-P range of the bl.dat generated by SUPPHREEQC is restricted by SUPCRTBL and its inherent applicable T-P ranges of HKF EOS. See Johnson et al. (1992) for more details. REGION 1 & 2 covers the T-P range for bl.dat. REGION 3 shows T-P range not applicable by bl.dat. Note the blue dot indicates the critical point of water (373.917 °C and 220.46 bar).

Disclaimer

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.