Journal article
Multiscale simulation of water flow past a C540 fullerene
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.
Language: | English |
---|---|
Year: | 2012 |
Pages: | 2677-2681 |
ISSN: | 10902716 and 00219991 |
Types: | Journal article |
DOI: | 10.1016/j.jcp.2011.12.015 |
ORCIDs: | Walther, Jens Honore |