Concurrent triple-scale simulation of molecular liquids.
We present a triple-scale simulation of a molecular liquid, in which the atomistic, coarse-grained, and continuum descriptions of the liquid are concurrently coupled. The presented multiscale approach, which covers the length scales ranging from the micro- to macroscale, is a combination of two dual-scale models: a particle-based adaptive resolution scheme (AdResS), which couples the atomic and mesoscopic scales, and a hybrid continuum-molecular dynamics scheme (HybridMD). The combined AdResS-HybridMD scheme successfully sorts out the problem of large molecule insertion in the hybrid particle-continuum simulations of molecular liquids. The combined model is shown to correctly describe the hydrodynamics within a hybrid particle-continuum framework. The presented approach opens up the possibility to perform efficient grand-canonical molecular dynamics simulations of truly open molecular liquid systems.
Delgado-Buscalioni
Rafael
R
Departamento Física Teorica de la Materia Condensada, Universidad Autónoma de Madrid, Campus de Cantoblanco, Madrid, Spain. rafael.delgado@uam.es
Kremer
Kurt
K
Praprotnik
Matej
M