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  • Title: Generalized Rotne-Prager-Yamakawa approximation for Brownian dynamics in shear flow in bounded, unbounded, and periodic domains.
    Author: Cichocki B, Szymczak P, Żuk PJ.
    Journal: J Chem Phys; 2021 Mar 28; 154(12):124905. PubMed ID: 33810690.
    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.
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