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Published July 14, 2015 | Published + Supplemental Material
Journal Article Open

Rotational self-diffusion in suspensions of charged particles: simulations and revised Beenakker–Mazur and pairwise additivity methods

Abstract

We present a comprehensive joint theory-simulation study of rotational self-diffusion in suspensions of charged particles whose interactions are modeled by the generic hard-sphere plus repulsive Yukawa (HSY) pair potential. Elaborate, high-precision simulation results for the short-time rotational self-diffusion coefficient, D^r, are discussed covering a broad range of fluid-phase state points in the HSY model phase diagram. The salient trends in the behavior of D^r as a function of reduced potential strength and range, and particle concentration, are systematically explored and physically explained. The simulation results are further used to assess the performance of two semi-analytic theoretical methods for calculating D^r. The first theoretical method is a revised version of the classical Beenakker–Mazur method (BM) adapted to rotational diffusion which includes a highly improved treatment of the salient many-particle hydrodynamic interactions. The second method is an easy-to-implement pairwise additivity (PA) method in which the hydrodynamic interactions are treated on a full two-body level with lubrication corrections included. The static pair correlation functions required as the only input to both theoretical methods are calculated using the accurate Rogers–Young integral equation scheme. While the revised BM method reproduces the general trends of the simulation results, it significantly underestimates D^r. In contrast, the PA method agrees well with the simulation results for D^r even for intermediately concentrated systems. A simple improvement of the PA method is presented which is applicable for large concentrations.

Additional Information

© 2015 The Royal Society of Chemistry. Received 8th January 2015, Accepted 23rd May 2015, First published online 26 May 2015. K.M. has been supported by MNiSW grant IP2012 041572, and for the earlier part of the research work he further acknowledges support by the Foundation for Polish Science (FNP) through the TEAM/2010-6/2 project, co-financed by the EU European Regional Development Fund. M.H. acknowledges support by a fellowship within the Postdoc-Program of the German Academic Exchange Service (DAAD). G.C.A acknowledges financial support from CNPq-Brazil (Universal 480018/2013-8) and the Deutsche Forschungsgemeinschaft FOR1394, and expresses his deep gratitude to Eligiusz Wajnryb for making the HYDROMULTIPOLE simulation code available for this work. The HYDROMULTIPOLE calculations were performed at NACAD-COPPE/UFRJ in Rio de Janeiro, Brazil.

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August 20, 2023
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