Dresden 2014 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 9: Crystallization, Nucleation and Self Assembly II

CPP 9.5: Talk

Monday, March 31, 2014, 16:15–16:30, ZEU 260

Crystallization of Charged Macromolecules using FRESHS — •Kai Kratzer and Axel Arnold — Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart, DE

The investigation of nucleation, e.g. the onset of crystal growth, of proteins or colloids is demanding both in experiments and computer simulations because nucleation is a rare event. Such an event will simply not happen in the limited system sizes that can be observed experimentally or in brute force computer simulations, in particular close to the coexistence line where the energy barrier is high. However, in computer simulations this can be overcome by special simulation techniques such as Forward Flux Sampling (FFS).

Combining our parallel molecular dynamics code ESPResSo and our FFS framework FRESHS, the Flexible Rare Event Sampling Harness System, we performed computer simulations of the fluid-solid nucleation close to the coexistence line of Yukawa particles, a simple model for charged colloids. We observe a two stage nucleation process with a metastable structure forming first for a broad range of parameters and we compare to the expectations of the Classical Nucleation Theory.