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.
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