Simulation of industrial processes involving concentrated aqueous solutions

CALPHAD,  19 (  2)(1995),  207
Language: English

A New Optimization Routine For ChemSage

| Königsberger E. |
Abteilung für Physikalische Chemie, Montanuniversität Leoben, A-8700 Leoben, Austria

| Eriksson G. |
Lehrstuhl für Theoretische Hüttenkunde, RWTH Aachen D-52056 Aachen, Germany

Keywords: | chemsage | data optimization | thermodynamic data |

 
Abstract

An optimization routine has been incorporated into ChemSage, a software package for Gibbs-energy minimization calculations. Standard Gibbs energies, excess Gibbs functions, and molar volume data can be optimized with regard to several types of experimental information, e.g., phase equilibria, activities, calorimetric, potentiometric, and density data. Parameters for all available solution models in ChemSage can be simultaneously adjusted. The Bayesian estimation technique employed enables the user to provide a priori information for the desired parameters. Examples showing the versatility of the program will be demonstrated.