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Multiscale simulation of water flow past a C540 fullerene

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Abstract

We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description for the Navier–Stokes equations. The proposed method links the MD and LB domains using a fully three-dimensional interface and coupling of velocity gradients. The present overlapping domain method implicitly preserves the flux of mass and momentum and bridges flux-based and Schwarz domain decomposition algorithms. We use this method to determine the slip length and hydrodynamic radius for water flow past a buckyball.

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Acknowledgements

JHW acknowledges additional financial support through the Grant 274-06-0465 from the Danish Research Council. MP acknowledges additional financial support through the Grants J1-2281, P1-0002, and BI-DK/11-12-002 from the Slovenian Research Agency.

References (33)

  • T. Werder et al.

    Hybrid atomistic-continuum method for the simulation of dense fluid flows

    J. Comput. Phys.

    (2005)
  • D.A. Fedosov et al.

    Triple-decker: interfacing atomistic-mesoscopic-continuum flow regimes

    J. Comput. Phys.

    (2009)
  • B.S. Padmavathi et al.

    Stokes flow past a sphere with mixed slip-stick boundary conditions

    Fluid Dyn. Res.

    (1993)
  • R. Maeda-Mamiya et al.

    In vivo gene delivery by cationic tetraamino fullerene

    Proc. Natl Acad. Sci. USA

    (2010)
  • J.M.D. Lane et al.

    Spontaneous asymmetry of coated spherical nanoparticles in solution and at liquid–vapor interfaces

    Phys. Rev. Lett.

    (2010)
  • M.T. Stephan et al.

    Therapeutic cell engineering with surface-conjugated synthetic nanoparticles

    Nat. Med.

    (2010)
  • J.A. Thomas et al.

    Reassessing fast water transport through carbon nanotubes

    Nano Lett.

    (2008)
  • K. Falk et al.

    Molecular origin of fast water transport in carbon nanotube membranes: superlubricity versus curvature dependent friction

    Nano Lett.

    (2010)
  • E. Weinan et al.

    Heterogeneous multiscale methods: a review

    CiCP

    (2007)
  • M. Praprotnik et al.

    Multiscale simulation of soft matter: from scale bridging to adaptive resolution

    Annu. Rev. Phys. Chem.

    (2008)
  • K.M. Mohamed et al.

    A review of the development of hybrid atomistic-scontinuum methods for dense fluids

    Microfluid Nanofluid

    (2010)
  • S.T. O’Connell et al.

    Molecular dynamics-continuum hybrid computations: a tool for studying complex fluid flows

    Phys. Rev. E

    (1995)
  • E.G. Flekkoy et al.

    Hybrid model for combined particle and continuum dynamics

    Europhys. Lett.

    (2000)
  • N.G. Hadjiconstantinou

    Combining atomistic and continuum simulations of contact-line motion

    Phys. Rev. E

    (1999)
  • G.D. Fabritiis et al.

    Multiscale modeling of liquids with molecular specificity

    Phys. Rev. Lett.

    (2006)
  • E.M. Kotsalis et al.

    Control algorithm for multiscale flow simulations of water

    Phys. Rev. E

    (2009)

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