Microtech2010 2010

Hybrid molecular dynamics and Navier-Stokes method in complex nanoflow geometries

M.K. Borg, W. Nicholls, J.M. Reese
University of Strathclyde, UK

Keywords: molecular dynamics, boundary conditions, arbitrary geometries, nanofluids

Abstract:

We present a new hybrid method which applies molecular dynamics (MD) in regions of a computatational domain where nano-scale phenomena occurs, and couple it with a Navier-Stokes continuum formulation where applicable. We employ a domain decomposition method for multiple sub-domains. Coupling regions of arbitrary geometries may be selected intermittent to MD and N-S sub-domains, which consist of Dirichlet boundary conditions. In the continuum-to-MD boundary condition scheme, we employ a new non-periodic method that controls hydrodynamic state properties in local cells of the mesh. We demonstrate the method to a shear flow problem with a complex wall protrusion, and other complex nanochannel flows.
 
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