Indiana University Bloomington
Introduction to sᴜᴘᴄʀᴛʙʟ (sᴜᴘᴄʀᴛ - Bloomington)
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.
sᴜᴘᴄʀᴛ is a software package to calculate thermodynamic properties for minerals, gases, aqueous species, and reactions at high temperatures and pressures. It is a FORTRAN program written originally by students and associates of Professor H.C. Helgeson at the University of California - Berkeley, and was updated by Jim W. Johnson, Eric H Oelkers and Everett Shock up to 1992 (Johnson et al., 1992). The original program uses the internally consistent database of minerals and gases from Helgeson et al. (1978). The Maier-Kelley heat capacity formulation was used for minerals.
For this version of sᴜᴘᴄʀᴛ (sᴜᴘᴄʀᴛʙʟ), we used a more recent mineral database of Holland and Powell (2011) and modified the computer code accordingly to accommodate the different heat capacity function, volume as a function of temperature and pressure, and mineral phase transition using the Landau model (Holland and Powell, 1998). We also added more species to the database. This includes arsenic minerals and aqueous species, aluminum species from Tagirov and Schott (2001), aqueous silica from Apps and Spycher (2004) and Stefasson (2001), and dawsonite from Benezeth et al. (2007). The stated temperature and pressure ranges for aqueous species are from 1 to 5000 bars and 0 to 1000C, but for minerals the ranges exceed the original limits stated in Johnson et al. (1992), but vary for individual species. Please check carefully. Please refer the following article when you use of the sᴜᴘᴄʀᴛʙʟ code and accompanying database:
- Zimmer, K., Zhang, Y.L., Lu, P., Chen, Y.Y., Zhang, G.R., Dalkilic, M. and Zhu, C. (2016) SUPCRTBL: A revised and extended thermodynamic dataset and software package of SUPCRT92. Computer and Geosciences 90:97-111. DOI
We strongly recommend citing together with Johnson et al. (1992) when using sᴜᴘᴄʀᴛʙʟ:
- 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 0C to 1000C. Computer and Geosciences 18:899-947.
The computer code and database presented here was put together to accommodate the needs of our departmental colleagues and students in petrological research, and was a collective effort by many of Zhu's students over several years: Peng Lu (now at Saudi Aramco), Yanyan Chen (now at Petro China), Guanru Zhang (geological sciences), Kurt Zimmer (computer sciences), Yilun Zhang (environmental sciences), and Kevin Tu (computer sciences). Many parts are untested, and the users assume all responsibilities. We will continue making corrections. Kindly send comments and corrections to Chen Zhu at supcrt@indiana.edu.
There is no Mac version of sᴜᴘᴄʀᴛ due to issues compiling Fortran to the many different versions of OSX, please use the online version instead.
List of changes in databases (Table 4)
SUPCRT96.dat
Aqueous Species
- Al-bearing species and NaOH from Pokrovskii and Helgeson (1995).
- Metal-organic complexes and other organic compounds from Haas et al. (1995); and references therein.
- Palladium from Sassani and Shock (1998).
- All other species from Sverjenskyet al. (1997) and those internally consistent to Sverjensky et al. (1997) in earlier Helgeson and co-workers’ publications
Minerals
- Al oxyhydroxides from Pokrovskii and Helgeson (1995); all others from Helgeson et al. (1978).
SLOP98.dat
Aqueous Species
- Al-bearing species, from Shock et al. (1997b).
- Metal-organic complexes and other organic compounds from Haas et al. (1995); and references therein.
- Uranium from Shock et al. (1997a); Platinum-Group from Sassani and Shock (1998).
- All other species from Sverjensky et al. (1997) and those internally consistent to Sverjensky et al. (1997) in earlier Helgeson and co-workers’ publications.
Minerals
- Helgeson et al. (1978).
SLOP07.dat
Aqueous Species
- Al-bearing species, from Shock et al. (1997b).
- Metal-organic complexes and other organic compounds from Haas et al. (1995); and references therein.
- Uranium from Shock et al. (1997a); Platinum-Group from Sassani and Shock (1998).
- All other species from Sverjensky et al. (1997) and those internally consistent to Sverjensky et al. (1997) in earlier Helgeson and co-workers’ publications.
Minerals
- Helgeson et al. (1978).
SUPCRTBL.dat
Aqueous Species
- Al-bearing species from Tagirov and Schott (2001).
- Metal-organic complexes and other organic compounds from Dale et al. (1997); and references therein.
- SiO2 and HSiO3- from Apps and Spycher (2004), (Stefansson (2001).
- As-bearing species from Nordstrom and Archer (2002) Metal-arsenate and metal-arsenite aqueous complexes from Marini and Accornero (2010)
- All other species from Sverjensky et al. (1997) and those internally consistent to Sverjensky et al. (1997) in earlier Helgeson and co-workers’ publications.
Minerals
- Holland and Powell (2011); Boehmite from Hemingway et al. (1991); Gibbsite from Robie et al. (1978); Dawsonite from this study; Arsenopyrite from Ball and Nordstrom (1991); Scorodite and Ferric-As,am from Langmuir et al. (2006); Barium-As and Barium-H-As from Zhu et al. (2005); all other As-bearing solids from Nordstrom and Archer (2002).
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.
