Multiscale simulation of water flow past a C540 fullerene
| Autor: | Jens Honore Walther, E. M. Kotsalis, Petros Koumoutsakos, Matej Praprotnik |
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| Rok vydání: | 2012 |
| Předmět: |
Physics
Numerical Analysis Fullerene Physics and Astronomy (miscellaneous) Water flow Liquid water Applied Mathematics Lattice Boltzmann methods Domain decomposition methods Slip (materials science) Computer Science Applications Computational Mathematics Molecular dynamics Modeling and Simulation Fluid dynamics Statistical physics |
| Zdroj: | Journal of Computational Physics. 231:2677-2681 |
| ISSN: | 0021-9991 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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