An integrated set of tools for thermodynamic calculations in compositional biology and geochemistry. 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. Functions are provided to define a system using basis species, automatically balance reactions, calculate the chemical affinities of reactions for selected species, and plot the results on potential diagrams or equilibrium activity diagrams. Experimental features are available to calculate activity coefficients for aqueous species or for multidimensional optimization of thermodynamic variables using an objective function.
|Date of publication||2017-05-04 17:48:31 UTC|
|Maintainer||Jeffrey Dick <[email protected]>|
|License||GPL (>= 2)|
|Package repository||View on CRAN|
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