An integrated set of tools for thermodynamic calculations in geochemistry and compositional biology. The thermodynamic properties of liquid water are calculated using Fortran code from SUPCRT92 (Johnson et al., 1992 <doi:10.1016/0098-3004(92)90029-Q>) or an implementation in R of the IAPWS-95 formulation (Wagner and Pruß, 2002 <doi:10.1063/1.1461829>). Thermodynamic properties of other species are taken from a database for minerals and inorganic and organic aqueous species including biomolecules, or from amino acid group additivity for proteins (Dick et al., 2006 <doi:10.5194/bg-3-311-2006>). High-temperature properties are calculated using the Berman-Brown (1985) <doi:10.1007/BF00379451> equations for minerals and the revised Helgeson-Kirkham-Flowers (1981) <doi:10.2475/ajs.281.10.1249> equations for aqueous species. The HKF equations are augmented with the Deep Earth Water (DEW) model (Sverjensky et al., 2014 <doi:10.1016/j.gca.2013.12.019>) and estimates of parameters in the extended Debye-Hückel equation (Manning et al., 2013 <doi:10.2138/rmg.2013.75.5>) to calculate standard-state properties and activity coefficients for given ionic strength at high pressure (to 6 GPa). Functions are provided to calculate standard-state properties of species and reactions, define the basis species of a chemical system, automatically balance reactions, calculate the chemical affinities of formation reactions for selected species, calculate the equilibrium activities of those species, and plot the results on chemical activity diagrams.
|Author||Jeffrey Dick [aut, cre] (0000-0002-0687-5890), R Core Team [ctb] (code derived from R's pmax())|
|Maintainer||Jeffrey Dick <[email protected]>|
|License||GPL (>= 2)|
|Package repository||View on R-Forge|
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