Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: P9: Crystallization, Nucleation and Self Assembly

CPP 44.2: Poster

Mittwoch, 18. März 2015, 10:00–13:00, Poster A

Crystallization of nearly hard spheres under shear — •David Richard and Thomas Speck — Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099 Mainz, Germany

Rare events are an outstanding challenge in modern computational science: protein folding, chemical reactions, nucleation during phase transitions. During the last decades, advanced numerical schemes have been developed to study the transition between two states A and B. In liquid and colloidal systems, Umbrella Sampling and Forward Flux Sampling have been shown to be in good agreement with 'brute force' Molecular Dynamics simulations for crystallization rates [1][2]. However, the nucleation process under external forces like electric fields or flow remains poorly understood. Therefore, rare event sampling techniques have to be extended for systems driven out of equilibrium. We present results for crystallization rates in a liquid of nearly hard spheres under a weak linear shear flow using straightforward Molecular Dynamics and Forward Flux Sampling.

[1] Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques. L.Filion, M. Hermes. R. Ni, and M. Dijkstra. The Journal of Chemical Physics 133 (2010)

[2]Simulation of nucleation in almost hard-spheres colloids: The discrepancy between experiment and simulation persists. L.Filion, R.Ni, D.Frenkel, and M.Dijkstra. The Journal of Chemical Physics 134 (2011).