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  4. Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems
 
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2017
Book Article
Title

Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems

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.
Author(s)
Hülsmann, Marco
Klaassen, Bernhard  
Krämer, Andreas
Krämer-Fuhrmann, Ottmar  
Pangalela, Tosawi
Reith, Dirk  orcid-logo
Hack, Klaus
Linden, Johannes
Mainwork
Scientific Computing and Algorithms in Industrial Simulations  
DOI
10.1007/978-3-319-62458-7_1
Language
English
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
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