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Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems

  • 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.

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Document Type:Part of a Book
Author:Marco Hülsmann, Bernhard Klaassen, Andreas Krämer, Ottmar Krämer-Fuhrmann, Tosawi Pangalela, Dirk Reith, Klaus Hack, Johannes Linden
Parent Title (English):Griebel, Schüller et al. (Hg.): Scientific Computing and Algorithms in Industrial Simulations: Projects and Products of Fraunhofer SCAI
First Page:3
Last Page:24
Place of publication:Cham
Date of first publication:2017/07/19
Departments, institutes and facilities:Fachbereich Elektrotechnik, Maschinenbau, Technikjournalismus
Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Dewey Decimal Classification (DDC):5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Entry in this database:2017/11/15