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: Computational Biophysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.
authors: Ioana M
authors: IM
authors: Ilie
authors: Computational Biophysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.
authors: Wim J
authors: WJ
authors: Briels
authors: Computational Biophysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.
authors: Wouter K
authors: WK
authors: den Otter
mesh_terms: D000465:Algorithms; D016880:Anisotropy; D003102:Colloids / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D012399:Rotation; D012996:Solutions
chemical_list: D003102:Colloids; D012996:Solutions