title: Hybrid molecular-continuum fluid models: implementation within a general coupling framework.
abstract: 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.
authors.affiliation: Centre for Computational Science, Department of Chemistry, University College London, UK.
authors.forename: Rafael
authors.initials: R
authors.lastname: Delgado-Buscalioni
authors.forename: Peter V
authors.initials: PV
authors.lastname: Coveney
authors.forename: Graham D
authors.initials: GD
authors.lastname: Riley
authors.forename: Rupert W
authors.initials: RW
authors.lastname: Ford
mesh_terms: D003198:Computer Simulation; D020407:Internet; D008432:Mathematical Computing; D008962:Models, Theoretical; D012107:Research Design; D012212:Rheology / Q000379:methods*; D012984:Software; D018511:Systems Integration