CHNOSZ: Thermodynamic Calculations for Geobiochemistry

An integrated set of tools for thermodynamic calculations in geochemistry and compositional biology. Thermodynamic properties are taken from a database for minerals and inorganic and organic aqueous species including biomolecules, or from amino acid group additivity for proteins. High-temperature properties are calculated using the revised Helgeson-Kirkham-Flowers equations of state for aqueous species, and activity coefficients can be calculated for specified ionic strength. Functions are provided to define a system using basis species, automatically balance reactions, calculate the chemical affinities of formation reactions for selected species, calculate equilibrium activities, and plot the results on chemical activity diagrams.

Package details

AuthorJeffrey Dick [aut, cre] (0000-0002-0687-5890), R Core Team [ctb] (code derived from R's pmax())
MaintainerJeffrey Dick <[email protected]>
LicenseGPL (>= 2)
Package repositoryView on CRAN
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CHNOSZ documentation built on Nov. 17, 2017, 8:03 a.m.