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@ARTICLE{Ahuja:821146,
      author       = {Ahuja, V. R. and van der Gucht, J. and Briels, Willem},
      title        = {{C}oarse-grained simulations for flow of complex soft
                      matter fluids in the bulk and in the presence of solid
                      interfaces},
      journal      = {The journal of chemical physics},
      volume       = {145},
      number       = {19},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2016-06384},
      pages        = {194903 -},
      year         = {2016},
      abstract     = {We present a coarse-grained particle-based simulation
                      technique for modeling flow of complex soft matter fluids
                      such as polymer solutions in the presence of solid
                      interfaces. In our coarse-grained description of the system,
                      we track the motion of polymer molecules using their
                      centers-of-mass as our coarse-grain co-ordinates and also
                      keep track of another set of variables that describe the
                      background flow field. The coarse-grain motion is thus
                      influenced not only by the interactions based on appropriate
                      potentials used to model the particular polymer system of
                      interest and the random kicks associated with thermal
                      fluctuations, but also by the motion of the background
                      fluid. In order to couple the motion of the coarse-grain
                      co-ordinates with the background fluid motion, we use a
                      Galilean invariant, first order Brownian dynamics algorithm
                      developed by Padding and Briels [J. Chem. Phys. 141, 244108
                      (2014)], which on the one hand draws inspiration from
                      smoothed particle hydrodynamics in a way that the motion of
                      the background fluid is efficiently calculated based on a
                      discretization of the Navier-Stokes equation at the
                      positions of the coarse-grain coordinates where it is
                      actually needed, but also differs from it because of the
                      inclusion of thermal fluctuations by having momentum-
                      conserving pairwise stochastic updates. In this paper, we
                      make a few modifications to this algorithm and introduce a
                      new parameter, viz., a friction coefficient associated with
                      the background fluid, and analyze the relationship of the
                      model parameters with the dynamic properties of the system.
                      We also test this algorithm for flow in the presence of
                      solid interfaces to show that appropriate boundary
                      conditions can be imposed at solid-fluid interfaces by using
                      artificial particles embedded in the solid walls which offer
                      friction to the real fluid particles in the vicinity of the
                      wall. We have tested our method using a model system of a
                      star polymer solution at the overlap concentration.
                      Published by AIP Publishing.
                      [http://dx.doi.org/10.1063/1.4967422]},
      cin          = {ICS-3},
      ddc          = {540},
      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:000388956900035},
      doi          = {10.1063/1.4967422},
      url          = {https://juser.fz-juelich.de/record/821146},
}