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@ARTICLE{Soleymani:874314,
      author       = {Soleymani, Fatemeh A. and Ripoll, Marisol and Gompper,
                      Gerhard and Fedosov, Dmitry A.},
      title        = {{D}issipative particle dynamics with energy conservation:
                      {I}soenergetic integration and transport properties},
      journal      = {The journal of chemical physics},
      volume       = {152},
      number       = {6},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2020-01362},
      pages        = {064112},
      year         = {2020},
      abstract     = {Simulations of nano- to micro-meter scale fluidic systems
                      under thermal gradients require consistent mesoscopic
                      methods accounting for both hydrodynamic interactions and
                      proper transport of energy. One such method is dissipative
                      particle dynamics with energy conservation (DPDE), which has
                      been used for various fluid systems with non-uniform
                      temperature distributions. We propose an easily
                      parallelizable modification of the velocity-Verlet algorithm
                      based on local energy redistribution for each DPDE particle
                      such that the total energy in a simulated system is
                      conserved up to machine precision. Furthermore, transport
                      properties of a DPDE fluid are analyzed in detail. In
                      particular, an analytical approximation for the thermal
                      conductivity coefficient is derived, which allows its a
                      priori estimation for a given parameter set. Finally, we
                      provide approximate expressions for the dimensionless
                      Prandtl and Schmidt numbers, which characterize fluid
                      transport properties and can be adjusted independently by a
                      proper selection of model parameters. In conclusion, our
                      results strengthen the DPDE method as a very robust approach
                      for the investigation of mesoscopic systems with temperature
                      inhomogeneities},
      cin          = {ICS-2},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ICS-2-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32061230},
      UT           = {WOS:000515566000002},
      doi          = {10.1063/1.5119778},
      url          = {https://juser.fz-juelich.de/record/874314},
}