Using recently-developed fluid state controllers , we apply continuum fluid boundary conditions to molecular dynamics (MD) simulations of liquid argon flow past a carbon nanotube (CNT) and through a CNT membrane. Advantages of this method are that: it is not dependent on periodic boundary conditions; it can accurately generate fluid transport without any geometrical constraints; and it is capable of performing as an essential part of a hybrid continuum/atomistic technique. In our simulations, a pressure gradient is applied across a CNT membrane by controlling the densities of two reservoirs located either side of the membrane. Fluid velocity and density distributions are reported and compared to other published data where possible.
- Fluids Engineering Division
Molecular Dynamics Simulations of Liquid Flow in and Around Carbon Nanotubes
Nicholls, WD, Borg, MK, & Reese, JM. "Molecular Dynamics Simulations of Liquid Flow in and Around Carbon Nanotubes." Proceedings of the ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels collocated with 3rd Joint US-European Fluids Engineering Summer Meeting. ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B. Montreal, Quebec, Canada. August 1–5, 2010. pp. 979-985. ASME. https://doi.org/10.1115/FEDSM-ICNMM2010-30360
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