MD boundary conditions for pressure gradient flows: nano-mixing, and nano-droplet deformation in extensional flows
نویسندگان
چکیده
We present new algorithms for simulating pressuregradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic statereservoirs 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.
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تاریخ انتشار 2010