Metallurgical Transactions B, 21B (1990), 1013
Language: English

ChemSage - A Computer Program for the Calculation of Complex Chemical Equilibria

Eriksson G.

formerly with the Inorganic Chemistry Department, Umeå University, S-901 87 Umeå, Sweden, is with the Centre for Research in Computational Thermochemistry, École Polytechnique, Montreal, PQ, Canada H3C 3A7

Hack K.

Theoretische Hüttenkunde, RWTH Aachen, Aachen, Federal Republic of Germany

Keywords: chemsage thermodynamic data

 

Abstract

An extensive computer program called ChemSage, based upon the SOLGASMIX Gibbs energy minimizer, is presented together with several examples which illustrate its use. ChemSage was designed to perform three types of thermochemical calculations in complex systems involving phases exhibiting nonideal mixing properties. These are the calculation of thermodynamic functions, heterogeneous phase equilibria, and steady-state conditions for the simulation of simple multistage reactors. The thermodynamic functions module calculates specific heat, enthalpy, entropy, and Gibbs energy with respect to a chosen reference state for a given phase and, if this phase is a mixture, the partial properties of its components. Chemical equilibrium calculations can be made for a system which has been uniquely defined with respect to temperature, pressure (or volume), and composition. One of these quantities may also be replaced by an extensive property or phase target, e.g., for the calculation of adiabatic and liquidus temperatures, respectively.