Berlin 2012 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 22: Posters I

DY 22.1: Poster

Wednesday, March 28, 2012, 17:00–19:00, Poster A

Associated Liquids from Electronic Structure Methods — •Eva Perlt, Marc Brüssel, Sebastian B. C. Lehmann, Michael v. Domaros, and Barbara Kirchner — Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, University of Leipzig, Linnéstr. 2, D-04103 Leipzig, Germany

The investigation of liquid phases by means of electronic structure methods is still a demanding task due to the high computational cost and the large number of molecules that need to be considered. One approach modeling the liquid phase with the aid of statistical thermodynamics is the Quantum Cluster Equilibrium theory. In this contribution we present the basic methodology and its implementation in the Peacemaker program.[1] Furthermore, the extension of the theory to binary mixtures and the realization in the Mice code are introduced.[2] The application of the programs is demonstrated at the example of two case studies: The first deals with the structure of pure hydrogen fluoride. Therefor, explicitly correlated methods have been employed and a basis set extrapolation has been carried out. Second, the binary mixture of water and dimethyl sulfoxide at several mole fractions and the Excess Gibbs free energy of the mixture have been studied.

[1] B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. v. Domaros, P. Reuther, F. Uhlig, M. Kohagen, M. Brüssel, Comp. Phys. Comm. 182, 1428-1446 (2011)

[2] M. Brüssel, E. Perlt, S. B. C. Lehmann, M. v. Domaros, B. Kirchner, J. Chem. Phys. 135, 194113 (2011)