Geometric integrator for Langevin systems with quaternion-based rotational degrees of freedom and hydrodynamic interactions
File(s)hydrolan_merged.pdf (1.33 MB)
Accepted version
Author(s)
Davidchack, RL
Ouldridge, TE
Tretyakov, MV
Type
Journal Article
Abstract
We introduce new Langevin-type equations describing the rotational and
translational motion of rigid bodies interacting through conservative and
non-conservative forces, and hydrodynamic coupling. In the absence of
non-conservative forces the Langevin-type equations sample from the canonical
ensemble. The rotational degrees of freedom are described using quaternions,
the lengths of which are exactly preserved by the stochastic dynamics. For the
proposed Langevin-type equations, we construct a weak 2nd order geometric
integrator which preserves the main geometric features of the continuous
dynamics. A number of numerical experiments are presented to illustrate both
the new Langevin model and the numerical method for it.
translational motion of rigid bodies interacting through conservative and
non-conservative forces, and hydrodynamic coupling. In the absence of
non-conservative forces the Langevin-type equations sample from the canonical
ensemble. The rotational degrees of freedom are described using quaternions,
the lengths of which are exactly preserved by the stochastic dynamics. For the
proposed Langevin-type equations, we construct a weak 2nd order geometric
integrator which preserves the main geometric features of the continuous
dynamics. A number of numerical experiments are presented to illustrate both
the new Langevin model and the numerical method for it.
Date Issued
2017-12-01
Date Acceptance
2017-11-27
Citation
Journal of Chemical Physics, 2017, 147
ISSN
0021-9606
Publisher
AIP Publishing
Journal / Book Title
Journal of Chemical Physics
Volume
147
Copyright Statement
© 2017 American Institute of Physics.
Sponsor
The Royal Society
Grant Number
UF150067
Subjects
physics.comp-ph
physics.comp-ph
math.NA
Notes
17 pages, 10 figures, includes links to mp4 video files
Publication Status
Published
Article Number
224103