Modeling Tools


  • 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 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. For example, we included 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 refer to Zimmer et al. (2016). The stated temperature and pressure ranges for aqueous species are from 1 to 5000 bars and 0° to 1000°C, but for minerals the ranges exceed the original limits stated in Johnson et al. (1992), but 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 written in the C and C++ programming languages and is designed to perform a wide variety of aqueous geochemical calculations. ᴘʜʀᴇᴇǫᴄ implements several types of aqueous models: two ion-association aqueous models (the Lawrence Livermore National Laboratory model and WATEQ4F), a Pitzer specific-ion-interaction aqueous model, and the SIT (Specific ion Interaction Theory) aqueous model.


  • An interactive program, developed to link sᴜᴘᴄʀᴛʙʟ and ᴘʜʀᴇᴇǫᴄ to facilitate modeling at temperatures and pressures suitable for clastic and carbonate diagenesis, geological carbon storage, and geothermal applications. sᴜᴘᴇʀᴘʜʀᴇᴇǫᴄ converts the log K values of aqueous, mineral and gas species reactions from the output of sᴜᴘᴄʀᴛʙʟ at user specified temperatures and pressures and the associated molar volume parameters for each species into the format of the ᴘʜʀᴇᴇǫᴄ database.


  • A numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media, developed by introducing reactive chemistry into the multiphase flow code TOUGH2. ToughReact is applicable to a variety of reactive fluid and geochemical transport problems, including (a) contaminant transport with linear Kd adsorption and radioactive decay, (b) natural groundwater chemistry evolution under ambient conditions, (c) assessment of nuclear waste disposal sites, (d) sedimentary diagenesis, and CO2 disposal in deep formations, (e) mineral deposition such as supergene copper enrichment, and (f) mineral alteration and silica scaling in hydrothermal systems under natural and production conditions.