Generalized Rotne–Prager–Yamakawa approximation for Brownian dynamics in shear flow in bounded, unbounded, and periodic domains

Cichocki, Bogdan and Szymczak, Piotr and Zuk, Pawel (2021) Generalized Rotne–Prager–Yamakawa approximation for Brownian dynamics in shear flow in bounded, unbounded, and periodic domains. Journal of Chemical Physics, 154 (12). ISSN 0021-9606

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Abstract

Inclusion of hydrodynamic interactions is essential for a quantitatively accurate Brownian dynamics simulation of colloidal suspensions or polymer solutions. We use the generalized Rotne–Prager–Yamakawa (GRPY) approximation, which takes into account all long-ranged terms in the hydrodynamic interactions, to derive the complete set of hydrodynamic matrices in different geometries: unbounded space, periodic boundary conditions of Lees–Edwards type, and vicinity of a free surface. The construction is carried out both for non-overlapping as well as for overlapping particles. We include the dipolar degrees of freedom, which allows one to use this formalism to simulate the dynamics of suspensions in a shear flow and to study the evolution of their rheological properties. Finally, we provide an open-source numerical package, which implements the GRPY algorithm in Lees–Edwards periodic boundary conditions.

Item Type:
Journal Article
Journal or Publication Title:
Journal of Chemical Physics
Additional Information:
Copyright 2021 American Institute of Physics. The following article appeared in The journal of Chemical Physics, 154, 2021 and may be found at http://dx.doi.org/10.1063/5.0030175 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/1600/1606
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ID Code:
153422
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Deposited On:
16 Apr 2021 09:45
Refereed?:
Yes
Published?:
Published
Last Modified:
16 Jun 2021 09:09