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@PHDTHESIS{Alekseeva:154742,
      author       = {Alekseeva, Uliana},
      title        = {{A}daptive {R}esolution {S}imulations: {C}ombining
                      {M}ulti-{P}article-{C}ollision {D}ynamics and {M}olecular
                      {D}ynamics {S}imulations for {F}luids},
      school       = {RWTH Aachen},
      type         = {Dissertation},
      reportid     = {FZJ-2014-04022},
      pages        = {115 p.},
      year         = {2014},
      note         = {Dissertation, RWTH Aachen, 2014},
      abstract     = {In soft matter physics there is a variety of systems where
                      phenomena occur on different time- and length scales which
                      are inherently coupled. Examples of such systems are
                      colloidal suspensions, polymer solutions or biological
                      macromolecules. To simulate such systems, it is necessary to
                      consistently take into account atomistic and hydrodynamic
                      interactions within one computational scheme, which is
                      feasible from the requirements of memory consumption and CPU
                      time usage. The hybrid simulation approach presented in this
                      work solves this problem by coupling of Molecular Dynamics
                      and Multi-Particle Collision dynamics simulations. It allows
                      to change the representation of the molecules composing the
                      fluid "on the fly", taking into account the atomistic
                      details where it is needed, while keeping the description of
                      the rest of the fluid on the mesoscale level. Due to the
                      application of such hybrid coupling between fine- and
                      coarse-grained description, it is possible to simulate
                      larger systems for longer times efficiently, while taking
                      into account solvent properties and hydrodynamics.The main
                      goal of this work is to construct a hybrid description of
                      the solvent in such a way that hydrodynamic interactions are
                      properly accounted for. To reveal the hydrodynamic
                      properties of the hybrid fluid, a number of correlations
                      functions for various systems with different hybrid states
                      were calculated. It was found that transverse current
                      correlation functions related to the viscosity coefficient
                      are equal for all states of the fluid, i.e. "pure" MD,
                      "pure" MPC and all "mixed state" systems. The same applies
                      to the properties of long tile tails in the velocity
                      autocorrelation function, which is influencing the diffusion
                      coefficient of the fluid. Therefore, these results show that
                      the transport properties of the fluid are not altered
                      throughout the hybrid description. In order to verify that
                      hydrodynamics is maintained in the hybrid system, several
                      test flow simulations such as Poiseuille flow, shear flow,
                      and Couette flow were performed. They have shown that the
                      behavior of the hybrid system under flow resembles that of a
                      fluid modeled by a mono-scale method, and it could be shown
                      that the deviation of the velocity profile from the
                      theoretically predicted one is less than $2\\%.Although$ the
                      full thermodynamic equilibrium is impossible due the
                      fundamental differences between MD and MPC methods, the
                      hybrid MD/MPC scheme presented in this work is proved to be
                      a very promising approach for simulation of complex fluids.
                      By applying the restraining force in the buffer zone it is
                      possible to maintain dynamical equilibrium throughout the
                      hybrid system. It was shown that the transport properties of
                      the hybrid fluid are conserved across the transition zone
                      between the two fluid representations in one simulation,
                      allowing the consistent description of hydrodynamics in the
                      whole coupled system. By changing the representation of the
                      molecules Òon the flyÓ, the hybrid MD/MPC approach allows
                      to couple within a single simulation atomistic and mesoscale
                      representation of fluids, providing a valuable tool for many
                      problems in soft matter science.},
      keywords     = {Dissertation (GND)},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)11},
      url          = {https://juser.fz-juelich.de/record/154742},
}