Chemical Thermodynamics and Activity Diagrams
Description
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.