FactSage and ChemApp: Two tools for the prediction of multiphase chemical equilibria in solutions

Abstract

The integrated thermochemical databank system FactSage enables the user to calculate equilibria and thermodynamic properties for a wide variety of multicomponent, multiphase systems and reactions. The Gibbs energy models and databases for condensed, gaseous, and aqueous solutions presently implemented in FactSage are of interest to chemical and physical metallurgy, chemical and corrosion engineering, inorganic and solution chemistry, geochemistry, environmental science, etc. Models for the aqueous phase include the Pitzer and Helgeson formalisms, but data and subroutines for concentrated aqueous solutions have also been provided by OLI Systems. ChemApp is a programmer's library for thermochemistry that also incorporates the Gibbs energy minimizer of FactSage. Applications of ChemApp include, for example, the handling of repetitive complex equilibrium calculations in application-specific programs and its linking to third-party process simulation packages. In this work, user-defined aqueous solution models in FactSage and ChemApp have been applied to the hydrometallurgical processing of aluminum ores in both caustic and acidic leach solutions.