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

Journal Article · Sat Mar 21 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4914322· OSTI ID:22415521

Ilie, Ioana M.; Briels, Wim J. ^[1]; Otter, Wouter K. den, ^[1]

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1. Computational Biophysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

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.

• OSTI ID: 22415521
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALGORITHMS
ANISOTROPY
COMPUTERIZED SIMULATION
CORRECTIONS
LANGEVIN EQUATION
METRICS
PARTICLES
SINGULARITY
SOLUTIONS