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Multiscale simulation of water flow past a ▫$C_540$▫ fullereneWalther, Jens H. ...We present a novel, three-dimensional, multiscale algorithm for simulations ofwater 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-Stokesequations. 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 buckyballSource: Journal of computational physics. - ISSN 0021-9991 (Vol. 231, iss. 7, 2012, Str. 2677-2681)Type of material - e-articlePublish date - 2012Language - englishCOBISS.SI-ID - 4876826
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Walther, Jens H. | ![]() |
Praprotnik, Matej, 1974- | 19037 |
Kotsalis, Evangelos M. | ![]() |
Koumoutsakos, Petros | ![]() |
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