ONLINE APPLICATIONS
This material is partially based upon work supported by the National Science Foundation under Grant EAR-1225733, 1926734, 2242907; part of broader impact activities.
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A software package used to calculate thermodynamic properties for minerals, gases, aqueous species, and reactions at high temperatures and pressures. For this version of sᴜᴘᴄʀᴛ (sᴜᴘᴄʀᴛʙʟ), we used the mineral database of Holland and Powell (2011) and modified the computer code 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. For example, we included rare earth element solids from Pan, Zhu, and others (2024), arsenic minerals and aqueous species, aluminum species from Tagirov and Schott (2001), aqueous silica from Rimstidt (1997), and dawsonite from Benezeth et al. (2007). Please cite Zimmer et al. (2016) in your publications if you have used sᴜᴘᴄʀᴛʙʟ in your research. The stated temperature and pressure ranges for aqueous species are from 1 to 5000 bars and 0° to 1000°C, but the ranges exceed the original limits stated for minerals in Johnson et al. (1992) and vary for individual species.
ᴘʜʀᴇᴇǫᴄ is a geochemical modeling software distributed by the U.S. Geological Survey and developed by David Parkhurst and Tony Appelo. It is designed to perform a wide variety of aqueous geochemical modeling calculations.
Here, the online version frees users from downloading and installing on different computing platforms. Additionally, the code has been modified by David Parkhurst to be able to calculate at elevated temperatures and pressures. New thermodynamic and kinetics datasets have thermodynamic properties that are consistent with those in Zimmer et al. (2016) and a library of BASIC language RATES blocks for about 100 minerals in Zhang et al. (2019). Furthermore, databases for high temperature and pressure are available for calculations up to 1000oC and 5000 bars (Zhang et al., 2020 SupPhreeqc: A program to generate customized Phreeqc thermodynamic database based on Supcrtbl. Computers & Geosciences. v143. ).
An online program to facilitate the calculation of CO₂ solubility in pure water and aqueous 0-4.5 mNaCl solutions from 273 to 533K and from 0 to 2000 bar using the model by Duan, Sun, Zhu, Chou (2006).
Calculates far-from-equilibrium dissolution rates at a temperature and pH of your interest.
A library of RATES blocks for about 100 minerals in BASIC scripts. The scripts can also be used as templates for writing other rate equations users might wish to use.
Both RATES and PHASES blocks are included in data file phreeqc-kinetics.dat, llnl-kinetics.dat, diagenesis.dat, and geothermal.dat options for online ᴘʜʀᴇᴇǫᴄ. If you just need to know the value of reaction rates at a temperature and pH of interest, you can use the rate calculator below. All phases in the library are included in the calculator.
An online program to calculate H2S solubility.