Dresden 2011 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 31: Postersitzung II
MM 31.46: Poster
Mittwoch, 16. März 2011, 17:15–18:45, P5
Computational approaches to compute interface tensions γlw and γcw for colloidal systems — •Debabrata Deb, Alexander Winkler, Peter Virnau, and Kurt Binder — Johannes-Gutenberg-Universität, Staudinger Weg 7, 55099 Mainz, Germany
On this poster we present recent efforts to calculate interface tensions γlw between liquid and wall and γcw between crystal and wall for hard spheres and the effective Asakura-Oosawa model. Wall interactions are modelled with the purely repulsive Weeks-Chandler-Andersen potential. Several approaches are tested: A method based on the anisotropy of the pressure tensor for γlw, a recent approach to compute absolute free energies proposed by Schilling and Schmid [1], and a thermodynamic integration based on slowly moving the system away from the bulk towards the confined state.
[1] T. Schilling and F. Schmid, J. Chem. Phys 131 (23), 231102 (2009)