Concurrent triple-scale simulation of molecular liquids

@article{Delgado-Buscalioni:2008, abstract = {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. {\copyright}2008 American Institute of Physics}, author = {Buscalioni, Rafael D. and Kremer, Kurt and Praprotnik, Matej }, citeulike-article-id = {3095591}, doi = {http://dx.doi.org/10.1063/1.2890729}, eid = {114110}, journal = {The Journal of Chemical Physics}, keywords = {multiscale, solvation}, number = {11}, pages = {114110}, posted-at = {2008-08-07 12:30:44}, priority = {0}, publisher = {AIP}, title = {Concurrent triple-scale simulation of molecular liquids}, url = {http://dx.doi.org/10.1063/1.2890729}, volume = {128}, year = {2008} }

TY - JOUR ID - Delgado-Buscalioni:2008 L3 - citeulike-article-id:3095591 TI - Concurrent triple-scale simulation of molecular liquids JF - The Journal of Chemical Physics VL - 128 IS - 11 EP - 114110 PB - AIP N2 - 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. ©2008 American Institute of Physics KW - multiscale KW - solvation AU - Buscalioni, Rafael AU - Kremer, Kurt AU - Praprotnik, Matej PY - 2008/// UR - http://dx.doi.org/10.1063/1.2890729 ER -