Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems

Marco Hülsmann (), Bernhard Klaassen, Andreas Krämer, Ottmar Krämer-Fuhrmann, Tosawi Pangalela, Dirk Reith (), Klaus Hack and Johannes Linden
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Marco Hülsmann: Fraunhofer Institute for Algorithms and Scientific Computing SCAI
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
Klaus Hack: GTT-Technologies
Johannes Linden: Fraunhofer Institute for Algorithms and Scientific Computing SCAI

A chapter in Scientific Computing and Algorithms in Industrial Simulations, 2017, pp 3-24 from Springer

Abstract: 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.

Keywords: Stoichiometric Phases; Liquid Phase Mixture; Zero Phase Fraction (ZPF); Selection Phase; Gibbs Energy Function (search for similar items in EconPapers)
Date: 2017
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-62458-7_1

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DOI: 10.1007/978-3-319-62458-7_1

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