title: Binary systems from quantum cluster equilibrium theory.
abstract: An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster equilibrium approach is suggested and tested. An illustrative example, namely, the binary mixture of water and dimethyl sulfoxide, is given to demonstrate the new approach. A basic cluster set is introduced containing the relevant cluster motifs. The populations computed by the quantum cluster equilibrium approach are compared to the experimental data. Furthermore, the excess Gibbs free energy is computed and compared to experiments as well.
authors: Wilhelm-Ostwald Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, D-04103 Leipzig, Germany.
authors: Marc
authors: M
authors: Brüssel
authors: Eva
authors: E
authors: Perlt
authors: Sebastian B C
authors: SB
authors: Lehmann
authors: Michael
authors: M
authors: von Domaros
authors: Barbara
authors: B
authors: Kirchner
mesh_terms: D004121:Dimethyl Sulfoxide / Q000737:chemistry; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D004121:Dimethyl Sulfoxide