Hybrid molecular-continuum fluid models: implementation within a general coupling framework.
Over the past three years we have been developing a new approach for the modelling and simulation of complex fluids. This approach is based on a multiscale hybrid scheme, in which two or more contiguous subdomains are dynamically coupled together. One subdomain is described by molecular dynamics while the other is described by continuum fluid dynamics; such coupled models are of considerable importance for the study of fluid dynamics problems in which only a restricted aspect requires a fully molecular representation. Our model is representative of the generic set of coupled models whose algorithmic structure presents interesting opportunities for deployment on a range of architectures including computational grids. Here we describe the implementation of our HybridMD code within a coupling framework that facilitates flexible deployment on such architectures.
Delgado-Buscalioni
Rafael
R
Centre for Computational Science, Department of Chemistry, University College London, UK.
Coveney
Peter V
PV
Riley
Graham D
GD
Ford
Rupert W
RW
D003198:Computer Simulation; D020407:Internet; D008432:Mathematical Computing; D008962:Models, Theoretical; D012107:Research Design; D012212:Rheology / Q000379:methods*; D012984:Software; D018511:Systems Integration