TY  - CHAP
U1  - Buchbeitrag
A1  - Hülsmann, Marco
A1  - Klaassen, Bernhard
A1  - Krämer, Andreas
A1  - Krämer-Fuhrmann, Ottmar
A1  - Pangalela, Tosawi
A1  - Reith, Dirk
A1  - Hack, Klaus
A1  - Linden, Johannes
T1  - Calculation of Chemical Equilibria in Multi-Phase: Multicomponent Systems
T2  - Griebel, Schüller et al. (Hg.): Scientific Computing and Algorithms in Industrial Simulations: Projects and Products of Fraunhofer SCAI
N2  - 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.
SN  - 978-3-319-62457-0
SB  - 978-3-319-62457-0
U6  - https://doi.org/10.1007/978-3-319-62458-7_1
DO  - https://doi.org/10.1007/978-3-319-62458-7_1
SP  - 3
EP  - 24
PB  - Springer
CY  - Cham
ER  -