A Control Algorithm for Multiscale Simulations of Liquid Water

Autor:	E. M. Kotsalis, Petros Koumoutsakos
Rok vydání:	2008
Předmět:	Molecular dynamics Control algorithm Continuum (measurement) Computer science Liquid water Statistical physics Schwarz alternating method Multiscale modeling Virial theorem Computational physics
Zdroj:	Computational Science – ICCS 2008 ISBN: 9783540693864 ICCS (2) ResearcherID
DOI:	10.1007/978-3-540-69387-1_26
Popis:	We present multiscale simulations of liquid water using a novel control algorithm to couple non-periodic molecular dynamics (MD) and continuum descriptions in the context of a Schwarz alternating method. In the present multiscale approach the non-periodic MD simulations are enhanced by an effective external boundary force that accounts for the virial component of the pressure and eliminates spurious density oscillations close to the boundary. This force is determined by a simple control algorithm that enables coupling of the atomistic description to a coarse grained or a continuum description of liquid water. The proposed computational method is validated in the case of equilibrium and parallel flow.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c77b6e16cc9a5c3c43f479e33471f94 https://doi.org/10.1007/978-3-540-69387-1_26 Zobrazit plný text záznamu