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

Borg, Matthew Karl and Nicholls, William and Reese, Jason (2010) MD boundary conditions for pressure gradient flows : nano-mixing and nano-droplet deformation in extensional flows. In: Nanotech 2010. Taylor & Francis, Abingdon. ISBN 9781439834183

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Abstract

We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.