Berlin 2008 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: POSTERS Colloids, Nanoparticles and Aggregates

CPP 21.19: Poster

Mittwoch, 27. Februar 2008, 16:00–18:30, Poster A

The solvation energy of non--trivially shaped objects in simple liquids: testing morphology by integral equations — •Florian Pesth and Martin Oettel — Institute of Physics, Johannes Gutenberg-University, 55099 Mainz

For a given solvent, the grand potential in a finite volume in general depends in a complex way on the shape of the container, or alternatively, the solvation energy of a large solute depends in a similarly complex way on the shape of the molecule. A morphological theorem states [1], that if some physical restrictions are imposed on the container or the solute, the grand potential depends on only four quantities, namely the volume, the surface area, the integrated mean curvature and the Euler characteristic of the container or the solute. On the other hand, one may calculate solvation free energies microscopically by combining integral equation methods with density functional theory. In a first test, we compare the insertion free energies from the morphological and the microscopic route for dumbbell--shaped objects with special attention to line contributions arising from the curvature terms. This appears to be relevant for applications of this morphological theorem to the configuration dependent solvation energy of macromolecules [2].

[1] P.-M. König, R. Roth, and K. R. Mecke, Phys. Rev. Lett. 93, 160601 (2004)

[2] R. Roth, Y. Harano, and M. Kinoshita, Phys. Rev. Lett. 97, 078101 (2006)