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Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems

In: Scientific Computing and Algorithms in Industrial Simulations

Author

Listed:
  • Marco Hülsmann

    (Fraunhofer Institute for Algorithms and Scientific Computing SCAI
    Bonn-Rhein-Sieg University of Applied Sciences)

  • Bernhard Klaassen

    (Fraunhofer Institute for Algorithms and Scientific Computing SCAI)

  • Andreas Krämer

    (Bonn-Rhein-Sieg University of Applied Sciences)

  • Ottmar Krämer-Fuhrmann

    (Fraunhofer Institute for Algorithms and Scientific Computing SCAI)

  • Tosawi Pangalela

    (Fraunhofer Institute for Algorithms and Scientific Computing SCAI)

  • Dirk Reith

    (Fraunhofer Institute for Algorithms and Scientific Computing SCAI
    Bonn-Rhein-Sieg University of Applied Sciences)

  • Klaus Hack

    (GTT-Technologies)

  • Johannes Linden

    (Fraunhofer Institute for Algorithms and Scientific Computing SCAI)

Abstract

The paper describes methods for calculating chemical equilibria based on a constrained Gibbs free energy minimization. The methods allow the treatment of multicomponent systems with multiple phases, including gaseous phases, condensed phases, and stoichiometric phases. A special aspect is the detection and treatment of miscibility gaps. The underlying mathematical problem is described in detail together with the algorithmic approach for its solution. Results are presented for some test cases, including the computation of phase diagrams for ternary systems.

Suggested Citation

  • Marco Hülsmann & Bernhard Klaassen & Andreas Krämer & Ottmar Krämer-Fuhrmann & Tosawi Pangalela & Dirk Reith & Klaus Hack & Johannes Linden, 2017. "Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems," Springer Books, in: Michael Griebel & Anton Schüller & Marc Alexander Schweitzer (ed.), Scientific Computing and Algorithms in Industrial Simulations, pages 3-24, Springer.
    • Handle: RePEc:spr:sprchp:978-3-319-62458-7_1
    DOI: 10.1007/978-3-319-62458-7_1
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