Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water

Details Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water

2009-08-04

arxiv.org/abs/0908.0397v1

J. Chem. Phys. 131, 244107, 2009.

Physics

Condensed Matter

Soft Condensed Matter

triple-scale simulation, molecular dynamics, continuum, water

Scientific paper

10.1063/1.3272265

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 non-equilibrium conditions.

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