期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3272265
关键词
hydrodynamics; mesoscopic systems; molecular dynamics method; water
资金
- Volkswagen foundation
- Ramon y Cajal Contract [FIS2007-65869-C03-01]
- Spanish Government (MEC)
- Comunidad de Madrid through MOSSNOHO [S-0505/ESP/0299]
- Slovenian Research Agency [J1-2281]
We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules into the atomistic domain through a mesoscopic region. We show that the triple-scale scheme is robust against the details of the mesoscopic model owing to the conservation of linear momentum by the adaptive resolution forces. Our multiscale approach is designed for molecular simulations of open domains with relatively large molecules, either in the grand canonical ensemble or under nonequilibrium conditions.
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