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Regensburg 2013 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 45: Colloids and Complex Liquids II

CPP 45.13: Talk

Thursday, March 14, 2013, 18:30–18:45, H40

Coarse-graining strategies for coronene molecules — •Thomas Heinemann and Sabine H. L. Klapp — Institut für theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin

Coarse-graining describes the idea of systematically integrating out irrelevant degrees of freedom in order to create an effective Hamiltonian, which allows to investigate larger length- and time scales. In this contribution we focus on the coarse-graining of coronene molecules from atomistic detail to mesoscopic molecular detail. So far only a complicated, temperature-independent coarse-grained model for coronene, used for static calculations, exists [1].
A hierarchy of model potentials generating different many-particle aspects of coronene, e.g. crystal stability, aggregation, etc., will be introduced. These models are studied via mesoscopic Molecular Dynamics simulations. As a basic platform for molecular pair interactions, the Gay-Berne potential with electric multipoles (GBEMP), which has been established [2], is used. This ansatz is combined with parameters characterizing the electronic contributions as well as shape contributions from atomistic, biased Umbrella Sampling simulations. The fitting procedure of the models will be discussed.
O. I. Obolensky et al., Int. J. Quantum Chem. 107 (2007) 1335.
P. Xu et al., J. Mol. Model. (2012), doi:10.1007/s00894-012-1562-5.

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