Regensburg 2007 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 4: Colloids and Nanoparticles II: Effective Interactions

CPP 4.2: Talk

Monday, March 26, 2007, 14:30–14:45, H37

Testing a morphological theorem for the solvation energy of non trivially shaped objects — •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. We test this theorem in an approach which combines integral equation methods with density functional theory which allows to calculate the solvation energy of large molecules. 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)