Berlin 2015 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 58: Computational Physics of Soft Matter II
CPP 58.2: Talk
Wednesday, March 18, 2015, 16:15–16:30, PC 203
Coarse-grained electrostatic interactions for symmetric disk-shaped molecules — •Thomas Heinemann1, Karol Palczynski2, Joachim Dzubiella2, and Sabine H. L. Klapp1 — 1Institut für Theoretische Physik, TU Berlin, 10623 Berlin — 2Institut für Physik - Komplexe Systeme, HU Berlin, Newtonstr. 15, 12489 Berlin
In the present study we introduce a novel route for calculating temperature-dependent effective pair potentials of disk-shaped molecules with van der Waals and electrostatic interactions. An ideal candidate for this study is the coronene molecule. For this molecule, an anisotropic and temperature-dependent coarse-grained model describing van der Waals interactions already exists [1]. Here we extend the approach towards electrostatic interactions. The electrostatic potential can be described through a set of differently charged rings [2]. However, the evaluation of the intermolecular ring-ring interactions is numerically quite involved. Therefore we introduce two strategies to cope with the ring--ring interactions. The first strategy aims at representing the entire electrostatics, given by the concentric set of rings, through a linear point quadrupole. In the second strategy, we fit the combined potential consisting of van der Waals and ring-ring-contributions with an extended van der Waals model. We discuss the applicability of both models and compare many-particle simulation results for crystalline structures with experimental data.
[1] T. Heinemann, K. Palczynski, J. Dzubiella and S. H. L. Klapp, J. Chem. Phys., in press, arXiv: 1407.4352
[2] Obolensky et al., Int. J. Quantum Chem. 107, 1335 (2007).