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Journal of Chemical Physics / Volume 135 / Issue 19 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 135, 194113 (2011); http://dx.doi.org/10.1063/1.3662071 (10 pages)

Binary systems from quantum cluster equilibrium theory

Marc Brüssel, Eva Perlt, Sebastian B. C. Lehmann, Michael von Domaros, and Barbara Kirchner

Wilhelm-Ostwald Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, D-04103 Leipzig, Germany

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(Received 8 August 2011; accepted 27 October 2011; published online 21 November 2011)

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.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS
    1. QCE theory
    2. Derivation of the QCE equations for a binary mixture
    3. Sampling procedure
    4. Computational details
  3. CASE STUDY
    1. Cluster set
    2. Sampling the isobars
    3. Populations of the clusters
    4. Excess Gibbs free energy
    5. Conclusion

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KEYWORDS and PACS

Keywords

free energy, mixtures, quantum statistical mechanics

PACS

  • 64.75.Ef

    Mixing

  • 65.20.-w

    Thermal properties of liquids

  • 67.10.Fj

    Quantum statistical theory

  • 05.30.-d

    Quantum statistical mechanics

  • 64.75.Cd

    Phase equilibria of fluid mixtures, including gases, hydrates, etc.

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3662071

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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