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SUPCRTBL: A revised and extended thermodynamic dataset and software package of SUPCRT92

Author:
Zimmer, Kurt, Zhang, Yilun, Lu, Peng, Chen, Yanyan, Zhang, Guanru, Dalkilic, Mehmet, Zhu, Chen
Source:
Computers & geosciences 2016 v.90 pp. 97-111
ISSN:
0098-3004
Subject:
boehmite, carbon sequestration, computer software, computers, data collection, databases, dawsonite, gases, gibbsite, models, temperature, thermodynamics
Abstract:
The computer-enabled thermodynamic database associated with SUPCRT92 (Johnson et al., 1992) enables the calculation of the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions for a wide range of temperatures and pressures. However, new data on the thermodynamic properties of both aqueous species and minerals have become available since the database’s initial release in 1992 and its subsequent updates. In light of these developments, we have expanded SUPCRT92’s thermodynamic dataset and have modified the accompanying computer code for thermodynamic calculations by using newly available properties. The modifications in our new version include: (1) updating the standard state thermodynamic properties for mineral end-members with properties from Holland and Powell (2011) to improve the study of metamorphic petrology and economic geology; (2) adding As-acid, As-metal aqueous species, and As-bearing minerals to improve the study of environmental geology; (3) updating properties for Al-bearing species, SiO2°(aq) and HSiO3-, boehmite, gibbsite, and dawsonite for modeling geological carbon sequestration. The new thermodynamic dataset and the modified SUPCRT92 program were implemented in a software package called SUPCRTBL, which is available online at www.indiana.edu/~hydrogeo/supcrtbl.html.
Agid:
6065503