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.
|Number of pages||10|
|Journal||Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences|
|Publication status||Published - 15 Aug 2005|
- Continuum fluid dynamics
- Coupled models
- Molecular dynamics