In this paper we present a new multiscale method for coupling molecular dynamics simulations (MD) with Monte Carlo (MC) simulations. The method is relevant for heat transfer phenomena at the molecular level with applicability in many domains such as polymer processing, crystallization process in moving polymer melt, complex flows near the interfaces, e.g. wetting, colloids near surfaces, drop formation, etc. First the theoretical background is described and after that simulation results between multiscale MD-MC and pure MD simulation are presented. At the end, comparisons between accuracy and computational costs of MD, MC and multiscale MD-MC simulations are outlined.
|Nummer van het tijdschrift||2|
|Status||Gepubliceerd - 2011|