A comprehensive model for calculating phase equilibria and thermophysical properties of electrolyte systems

摘要

A thermodynamic model has been developed for calculating phase equilibria and other properties of multicomponent electrolyte systems. The model has been designed to reproduce the properties of both aqueous and mixed-solvent electrolyte systems ranging from infinite dilution to solid saturation or pure solute limit. The model incorporates formulations for the excess Gibbs energy and standard-state properties coupled with an algorithm for detailed speciation calculations. The excess Gibbs energy model consists of a long-range interaction contribution represented by the Pitzer-Debye-Hueckel expression, a second virial coefficient-type term for specific ionic interactions and a short-range interaction term expressed by the UNIQUAC equation. The accuracy of the model has been demonstrated for common acids and bases and for multicomponent systems containing aluminum species in various environments.