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Walther, Jens H.; Praprotnik, Matej; Kotsalis, Evangelos M.; Koumoutsakos, Petros

Multiscale simulation of water flow past a \(C_{540}\) fullerene. (English) Zbl 1397.76116

J. Comput. Phys. 231, No. 7, 2677-2681 (2012).
Summary: 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 \(C_{540}\) 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.

Cited in 3 Documents

MSC:

76M28 Particle methods and lattice-gas methods
76D05 Navier-Stokes equations for incompressible viscous fluids

Keywords:

buckyball; molecular dynamics; lattice-Boltzmann method; domain decomposition; flux-based algorithm

Software:

AdResS
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Full Text: DOI

References:

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