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

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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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Journal: TechConnect Briefs
Volume: 2, Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Published: June 21, 2010
Pages: 564 - 568
Industry sectors: Advanced Materials & Manufacturing | Sensors, MEMS, Electronics
Topics: Informatics, Modeling & Simulation
ISBN: 978-1-4398-3402-2