Scalable coupling of Molecular Dynamics (MD) and Direct Numerical Simulation (DNS) of multi-scale flows

Lucian Anton¹,Edward Smith^2
1 Numerical Algorithms Group Ltd,
Wilkinson House, Jordan Hill Road, Oxford, OX2 8DR, UK
² Department of Mechanical Engineering, Imperial College London,
Exhibition Road, South Kensington, London SW7 2AZ, UK

May 31, 2012

Abstract:

The goal of this dCSE project was to develop the software infrastructure to couple high preformance fluid and molecular dynamics solvers. This captures important details of localised fluid flow at the molecular level whilst preserving the efficiency of the continuum computation in the rest of the domain. The result is a verified and scalable library which links a continuum fluid dynamics (CFD) code to a molecular dynamics code.