Nanotech 2010

MD boundary conditions for pressure gradient flows: nano-mixing, and nano-droplet deformation in extensional flows

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

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


We develop new non-periodic boundary conditions in molecular dynamics (MD) simulations, applied to inlets and outlets of nanochannel flow problems. We demonstrate Poiseuille-type flow simulations for two applications in relatively complex geometries: a mixing channel case of three inlet one outlet design; and an extensional flow problem showing droplet deformation in the throat of the channel.
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