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@ARTICLE{Makuch:202321,
      author       = {Makuch, Karol and Heinen, Marco and Abade, Gustavo Coelho
                      and Naegele, Gerhard},
      title        = {{R}otational self-diffusion in suspensions of charged
                      particles: simulations and revised {B}eenakker–{M}azur and
                      pairwise additivity methods},
      journal      = {Soft matter},
      volume       = {11},
      number       = {26},
      issn         = {1744-6848},
      address      = {London},
      publisher    = {Royal Soc. of Chemistry},
      reportid     = {FZJ-2015-04585},
      pages        = {5313 - 5326},
      year         = {2015},
      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.},
      cin          = {ICS-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ICS-3-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000356806200015},
      pubmed       = {pmid:26054032},
      doi          = {10.1039/C5SM00056D},
      url          = {https://juser.fz-juelich.de/record/202321},
}