Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 36: Particulate Matter: From microscopic interactions to collective motion (joint session DY/CPP)

CPP 36.3: Vortrag

Dienstag, 13. März 2018, 14:30–14:45, EB 107

Efficient simulation of anisotropic particles using collective Monte Carlo moves — •Marco Klement and Michael Engel — Institute for Multiscale Simulation, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany

Hard anisotropic particles are a classical model for the influence of shape on the thermodynamic behaviour of particulate matter. Examples are the phase diagram of liquid crystal formers and the prediction of crystal structures for polyhedral nanocrystals [1]. Here, we investigate the speed-up of hard polyhedra Monte Carlo simulations by using collective chain moves [2]. Our implementation relies on analytically detecting sweep collisions with an improved version of the Minkowski portal refinement algorithm. We validate our method by calculating equations of state and studying self-assembly phenomena.

[1] M.A. Boles, M. Engel, D.V. Talapin, Chem. Rev. 116, 11220-11289 (2016).

[2] E.P. Bernard, W. Krauth, D.B. Wilson, Phys. Rev. E 80, 056704 (2009).