Multiscale simulation of water flow past a C540 fullerene

Jens Honore Walther, Matej Praprotnik, Evangelos M. Kotsalis, Petros Koumoutsakos

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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.

Original languageEnglish
JournalJournal of Computational Physics
Issue number7
Pages (from-to)2677-2681
Publication statusPublished - 2012


  • Domain decomposition
  • Molecular dynamics
  • Flux-based algorithms
  • Fluid flow
  • Buckyball
  • Lattice–Boltzmann
  • Multiscale simulation

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