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@ARTICLE{Ahuja:842363,
      author       = {Ahuja, V. R. and van der Gucht, J. and Briels, Willem},
      title        = {{H}ydrodynamically {C}oupled {B}rownian {D}ynamics: {A}
                      coarse-grain particle-based {B}rownian dynamics technique
                      with hydrodynamic interactions for modeling self-developing
                      flow of polymer solutions},
      journal      = {The journal of chemical physics},
      volume       = {148},
      number       = {3},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2018-00604},
      pages        = {034902 -},
      year         = {2018},
      abstract     = {We present a novel coarse-grain particle-based simulation
                      technique for modeling self-developing flow of dilute and
                      semi-dilute polymer solutions. The central idea in this
                      paper is the two-way coupling between a mesoscopic polymer
                      model and a phenomenological fluid model. As our polymer
                      model, we choose Responsive Particle Dynamics (RaPiD), a
                      Brownian dynamics method, which formulates the so-called
                      “conservative” and “transient” pair-potentials
                      through which the polymers interact besides experiencing
                      random forces in accordance with the fluctuation dissipation
                      theorem. In addition to these interactions, our polymer
                      blobs are also influenced by the background solvent velocity
                      field, which we calculate by solving the Navier-Stokes
                      equation discretized on a moving grid of fluid blobs using
                      the Smoothed Particle Hydrodynamics (SPH) technique. While
                      the polymers experience this frictional force opposing their
                      motion relative to the background flow field, our fluid
                      blobs also in turn are influenced by the motion of the
                      polymers through an interaction term. This makes our
                      technique a two-way coupling algorithm. We have constructed
                      this interaction term in such a way that momentum is
                      conserved locally, thereby preserving long range
                      hydrodynamics. Furthermore, we have derived pairwise
                      fluctuation terms for the velocities of the fluid blobs
                      using the Fokker-Planck equation, which have been
                      alternatively derived using the General Equation for the
                      Non-Equilibrium Reversible-Irreversible Coupling (GENERIC)
                      approach in Smoothed Dissipative Particle Dynamics (SDPD)
                      literature. These velocity fluctuations for the fluid may be
                      incorporated into the velocity updates for our fluid blobs
                      to obtain a thermodynamically consistent distribution of
                      velocities. In cases where these fluctuations are
                      insignificant, however, these additional terms may well be
                      dropped out as they are in a standard SPH simulation. We
                      have applied our technique to study the rheology of two
                      different concentrations of our model linear polymer
                      solutions. The results show that the polymers and the fluid
                      are coupled very well with each other, showing no lag
                      between their velocities. Furthermore, our results show
                      non-Newtonian shear thinning and the characteristic
                      flattening of the Poiseuille flow profile typically observed
                      for polymer solutions.},
      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:000423029200025},
      doi          = {10.1063/1.5006627},
      url          = {https://juser.fz-juelich.de/record/842363},
}