Hybrid molecular-continuum fluid models: Implementation within a general coupling framework

Rafael Delgado-Buscalioni, Peter V. Coveney, Graham D. Riley, Rupert W. Ford

    Research output: Contribution to journalArticlepeer-review

    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. © 2005 The Royal Society.
    Original languageEnglish
    Pages (from-to)1975-1985
    Number of pages10
    JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
    Volume363
    Issue number1833
    DOIs
    Publication statusPublished - 15 Aug 2005

    Keywords

    • Continuum fluid dynamics
    • Coupled models
    • Molecular dynamics

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