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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