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@ARTICLE{Baer:912081,
      author       = {Baer, Andreas and Malgaretti, Paolo and Kaspereit, Malte
                      and Harting, Jens and Smith, Ana-Sunča},
      title        = {{M}odelling diffusive transport of particles interacting
                      with slit nanopore walls: {T}he case of fullerenes in
                      toluene filled alumina pores},
      journal      = {Journal of molecular liquids},
      volume       = {368},
      issn         = {0167-7322},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2022-05308},
      pages        = {120636 -},
      year         = {2022},
      abstract     = {Accurate modeling of diffusive transport of nanoparticles
                      across nanopores is a particularly challenging problem. The
                      reason is that for such narrow pores the large
                      surface-to-volume ratio amplifies the relevance of the
                      nanoscopic details and of the effective interactions at the
                      interface with pore walls. Close to the pore wall, there is
                      no clear separation between the length scales associated
                      with molecular interactions, layering of the solvent at the
                      interface with the pore and the particle size. Therefore,
                      the standard hydrodynamic arguments may not apply and
                      alternative solutions to determining average transport
                      coefficients need to be developed. We here address this
                      problem by offering a multiscale ansatz that uses effective
                      potentials determined from molecular dynamics simulations to
                      parametrise a four state stochastic model for the positional
                      configuration of the particle in the pore. This is in turn
                      combined with diffusivities in the centre of the pore and at
                      the pore wall to calculate the average diffusion constant.
                      We apply this model to the diffusion of fullerenes in a
                      toluene filled nanopore and calculate the mean diffusion
                      coefficient as a function of the pore size. We show that it
                      is the slip length of the nanoparticle on the pore wall that
                      determines the accuracy of our model.},
      cin          = {IEK-11},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-11-20140314},
      pnm          = {1215 - Simulations, Theory, Optics, and Analytics (STOA)
                      (POF4-121) / DFG project 416229255 - SFB 1411:
                      Produktgestaltung disperser Systeme},
      pid          = {G:(DE-HGF)POF4-1215 / G:(GEPRIS)416229255},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000931963000004},
      doi          = {10.1016/j.molliq.2022.120636},
      url          = {https://juser.fz-juelich.de/record/912081},
}