365426 Ab-Initio Prediction of Liquid/Liquid Interfacial Tension Based on COSMO-RS

Tuesday, November 18, 2014: 2:45 PM
208 (Hilton Atlanta)
Andreas Klamt1,2, Martin Andersson3, Martin Vad Bennetzen4 and Susan Stipp3, (1)COSMOlogic GmbH&CoKG, Leverkusen, Germany, (2)Institute of Physical and Theoretical Chemistry, University of Regensburg, Regensburg, Germany, (3)Copenhagen University, Copenhagen, Denmark, (4)Maersk Oil, Doha, Qatar

The quantum chemically based COSMO-RS method meanwhile is broadly used in chemical engineering thermodynamics for the prediction fluid phase thermodynamic properties of bulk liquids and mixtures. Recently it has been extended to the prediction of the free energy of molecules in inhomogeneous systems as liquid-liquid interfaces, micelles and biomembranes.

Based on the free energy of the components at a liquid-liquid interface, the free energy of this interface, i.e. the interfacial tension can be predicted with low computational costs. Results for a wide range of interfacial systems are presented.

Extended Abstract: File Not Uploaded
See more of this Session: Fundamentals of Interfacial Phenomena II
See more of this Group/Topical: Engineering Sciences and Fundamentals