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

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.

Authors:
;  [1];  [2];  [1];  [2];  [2]
  1. Computational Biophysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)
  2. (Netherlands)
Publication Date:
OSTI Identifier:
22415521
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGORITHMS; ANISOTROPY; COMPUTERIZED SIMULATION; CORRECTIONS; LANGEVIN EQUATION; METRICS; PARTICLES; SINGULARITY; SOLUTIONS

Citation Formats

Ilie, Ioana M., Briels, Wim J., MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, Otter, Wouter K. den, E-mail: w.k.denotter@utwente.nl, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, and Multi Scale Mechanics, Faculty of Engineering Technology, University of Twente, P.O. Box 217, 7500 AE Enschede. An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles. United States: N. p., 2015. Web. doi:10.1063/1.4914322.
Ilie, Ioana M., Briels, Wim J., MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, Otter, Wouter K. den, E-mail: w.k.denotter@utwente.nl, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, & Multi Scale Mechanics, Faculty of Engineering Technology, University of Twente, P.O. Box 217, 7500 AE Enschede. An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles. United States. doi:10.1063/1.4914322.
Ilie, Ioana M., Briels, Wim J., MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, Otter, Wouter K. den, E-mail: w.k.denotter@utwente.nl, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, and Multi Scale Mechanics, Faculty of Engineering Technology, University of Twente, P.O. Box 217, 7500 AE Enschede. Sat . "An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles". United States. doi:10.1063/1.4914322.
@article{osti_22415521,
title = {An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles},
author = {Ilie, Ioana M. and Briels, Wim J. and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede and Otter, Wouter K. den, E-mail: w.k.denotter@utwente.nl and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede and Multi Scale Mechanics, Faculty of Engineering Technology, University of Twente, P.O. Box 217, 7500 AE Enschede},
abstractNote = {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.},
doi = {10.1063/1.4914322},
journal = {Journal of Chemical Physics},
number = 11,
volume = 142,
place = {United States},
year = {Sat Mar 21 00:00:00 EDT 2015},
month = {Sat Mar 21 00:00:00 EDT 2015}
}