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

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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
Original languageEnglish
Article number114103
Number of pages11
JournalJournal of chemical physics
Volume142
DOIs
Publication statusPublished - 2015

Keywords

  • METIS-314412
  • IR-99637

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