Thermodynamic Calculations for Geobiochemistry
Description
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.