Journal Article

FZJ-2015-04585

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Rotational self-diffusion in suspensions of charged particles: simulations and revised Beenakker–Mazur and pairwise additivity methods

Makuch, K. (Corresponding Author) ; Heinen, M. ; Abade, G. C. ; Naegele, G.FZJ*

2015
Royal Soc. of Chemistry London

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Please use a persistent id in citations: doi:10.1039/C5SM00056D

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, Dr, are discussed covering a broad range of fluid-phase state points in the HSY model phase diagram. The salient trends in the behavior of Dr 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 Dr. 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 Dr. In contrast, the PA method agrees well with the simulation results for Dr even for intermediately concentrated systems. A simple improvement of the PA method is presented which is applicable for large concentrations.

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Contributing Institute(s):

1. Weiche Materie (ICS-3)

Research Program(s):

1. 551 - Functional Macromolecules and Complexes (POF3-551) (POF3-551)

Appears in the scientific report 2015

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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