An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles

The Journal of Chemical Physics
Ioana M IlieWouter K den Otter

Abstract

Brownian Dynamics is the designated technique to simulate the collective dynamics of colloidal particles suspended in a solution, e.g., the self-assembly of patchy particles. Simulating the rotational dynamics of anisotropic particles by a first-order Langevin equation, however, gives rise to a number of complications, ranging from singularities when using a set of three rotational coordinates to subtle metric and drift corrections. Here, we derive and numerically validate a quaternion-based Rotational Brownian Dynamics algorithm that handles these complications in a simple and elegant way. The extension to hydrodynamic interactions is also discussed.

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Citations

Mar 5, 2016·The Journal of Chemical Physics·Ioana M IlieWim J Briels
Oct 17, 2015·The Journal of Chemical Physics·Steven DelongAleksandar Donev
Apr 24, 2017·The Journal of Chemical Physics·M GianiW J Briels
Oct 12, 2018·The Journal of Chemical Physics·Duraivelan Palanisamy, Wouter K den Otter
Mar 24, 2017·The Journal of Chemical Physics·Ioana M IlieWim J Briels
Nov 17, 2019·The Journal of Chemical Physics·Duraivelan Palanisamy, Wouter K den Otter
Dec 25, 2019·Physical Review. E·Alberto GubbiottiCarlo Massimo Casciola
Dec 10, 2017·The Journal of Chemical Physics·Pierre Gaspard, Raymond Kapral
Oct 20, 2018·Soft Matter·Mario TheersGerhard Gompper
Feb 17, 2018·The Journal of Chemical Physics·Anastasia SpyrogianniSotiris E Pratsinis
Apr 12, 2019·Chemical Reviews·Ioana M Ilie, Amedeo Caflisch

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