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Friday, November 13

From DFT to Liquid-Phase Thermodynamics

Michael Diedenhofen, Cosmologic GMBH & Co., Leverkusan, Germany
Computer Science and Mathematics Division Seminar
10:00 AM, Computational Sciences Building (5600), Room J-302
Contact: Ariana Beste (bestea@ornl.gov), 865.241.3160

Abstract

During the last decade the quantum chemically based COSMO-RS [1] (COSMO for realistic solvation) method has become a widely accepted method in the fields of chemical engineering and physical chemistry. A schematic work flow of the entire procedure is given below. In the first step DFT calculations, employing the conductor-like continuum solvation model (COSMO) [2], are performed. The results of this calculations i.e., the energies and the apparent surface charge density (s) of the continuum model, are used in the subsequent COSMO-RS step. COSMO-RS is a statistical thermodynamics model using s-based surface interactions. From this calculation we receive the chemical potential of all compounds of a mixture at a given temperature and composition. This key-value can be used for the prediction of a variety of thermodynamic equilibrium properties; e.g, the vapor-liquid equilibrium. The talk will present an overview of the current theory and illustrate the way from DFT to fluid phase property prediction. Examples from different fields of applications will be given, especially the property prediction of ionic liquid (IL) mixtures.

[1] A. Klamt, "COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", Elsevier Science Ltd., Amsterdam, The Netherlands (2005).

[2] A. Klamt and G. Schüürmann, J. Chem. Soc. Perkin Trans. II 799-805 (1993).