Berlin 2018 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 15: Postersession III

BP 15.6: Poster

Dienstag, 13. März 2018, 14:00–16:00, Poster B

A theoretical model of surfactant systems in computer simulations — •Simon Raschke and Andreas Heuer — Westfälische Wilhelms-Universität Münster, Institut für physikalische Chemie, Corrensstraße 28/30, 48149 Münster, Germany

The formation of self assembled structures such as micelles has been intensively studied and is well understood. The property of a system to develop micelles depends on the concentration of surfactant molecules and is typically indicated by the critical micelle concentration (cmc). Recent studies[1] use a lattice approach in order to determine cmc and show that the correct modelling and analysis of cluster formations is not trivial to achieve this. We developed a minimalistic and highly efficient model of the amphiphilic molecules in continuous space which were simulated using Monte Carlo and Molecular Dynamics simulations in the canonical (NVT) ensemble. The inaccessible volume of micelles needs to be taken into account for a theoretical characterization, and was calculated using Delaunay-triangulation and the powercrust algorithm. Particle densities and micellization rates are investigated and an order parameter is introduced, so that a precise predication on cmc can be made. We discuss that this model is fully appropriate to study frame-guided assembly processes, as reported by Dong et al. [2].

[1] A. P. Santos and A. Z. Panagiotopoulos, The Journal of Chemical Physics 144, 044709 (2016).

[2] Y. Dong, Y. Sun, L. Wang, D. Wang, T. Zhou, Z. Yang, Z. Chen, Q. Wang, Q. Fan, and D. Liu, Angewandte Chemie International Edition 53, 2607 (2014).