Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems

Autor:	Johannes Linden, Ottmar Krämer-Fuhrmann, Klaus Hack, Marco Hülsmann, Andreas Krämer, Tosawi Pangalela, Bernhard Klaassen, Dirk Reith
Rok vydání:	2017
Předmět:	Mathematical problem Test case Multi phase Chemistry Computation Multicomponent systems Thermodynamics Ternary operation Miscibility Phase diagram
Zdroj:	Scientific Computing and Algorithms in Industrial Simulations ISBN: 9783319624570 Scientific Computing and Algorithms in Industrial Simulations
DOI:	10.1007/978-3-319-62458-7_1
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8022531ea8f74d07ec351b654cf5b494 https://doi.org/10.1007/978-3-319-62458-7_1 Zobrazit plný text záznamu