The Centre for Computational Science


A Hybrid Multiscale Modelling Scheme

We have developed and tested a new hybrid algorithm comprising molecular dynamics (MD) and computational fluid dynamics (CFD).

This hybrid algorithm models a single polymer tethered to a wall undergoing shear flow. - Explicit solvent - Polymer made of generic spherical monomers held together by non-linear springs - see R.Delgado-Buscalioni & P.V.Coveney J. Chem. Phys. 119 2 978-987 (2003) - Our hybrid scheme and loosely coupled models in general are good candidates for solving on the grid