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

Rafael Delgado-Buscalioni, Peter V Coveney, Graham D Riley, Rupert W Ford
Published 15 August 2005.DOI: 10.1098/rsta.2005.1623
Rafael Delgado-Buscalioni
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Peter V Coveney
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Graham D Riley
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Rupert W Ford
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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.

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Footnotes

  • One contribution of 27 to a Theme ‘Scientific Grid computing’.

  • ↵This operation can be optimized by maintaining a neighbour list (such as Verlet) for particles within the overlapping region.

  • ↵The tag has to be unique for each field of a model with direction ‘IN’ and each field with direction ‘OUT’.

  • ↵The name could be different in each specification. An ‘IN’ field in one model is linked with an ‘OUT’ field in another model in the composition metadata.

  • © 2005 The Royal Society
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15 August 2005
Volume 363, issue 1833
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences: 363 (1833)
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Theme Issue ‘Scientific grid computing’ compiled by Peter V. Coveney
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Hybrid molecular-continuum fluid models: implementation within a general coupling framework
Rafael Delgado-Buscalioni, Peter V Coveney, Graham D Riley, Rupert W Ford
Phil. Trans. R. Soc. A 2005 363 1975-1985; DOI: 10.1098/rsta.2005.1623. Published 15 August 2005
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Hybrid molecular-continuum fluid models: implementation within a general coupling framework

Rafael Delgado-Buscalioni, Peter V Coveney, Graham D Riley, Rupert W Ford
Phil. Trans. R. Soc. A 2005 363 1975-1985; DOI: 10.1098/rsta.2005.1623. Published 15 August 2005

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  • Article
    • Abstract
    • 1. Introduction
    • 2. The Hybrid particle-continuum scheme
    • 3. Coupling HybridMD using the Bespoke Framework Generator
    • 4. Conclusions
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    • Footnotes
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