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Metallurgical Transactions B

, Volume 21, Issue 6, pp 1013–1023 | Cite as

ChemSage—A computer program for the calculation of complex chemical equilibria

  • Gunnar Eriksson
  • Klaus Hack
Physical Chemistry

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.

Keywords

Metallurgical Transaction Gibbs Energy Main Menu Gibbs Energy Minimization Condensed Mixture 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© The Minerals, Metals & Material Society 1990

Authors and Affiliations

  • Gunnar Eriksson
    • 1
  • Klaus Hack
    • 2
  1. 1.Ecole PolytechniqueCentre for Research in Computational ThermochemistryMontrealCanada
  2. 2.Theoretische HüttenkundeRWTH AachenAachenFederal Republic of Germany

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