Molecular dynamics simulations of liquid flow in and around carbon nanotubes

Nicholls, William and Borg, Matthew Karl and Reese, Jason; (2010) Molecular dynamics simulations of liquid flow in and around carbon nanotubes. In: ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B. ASME, CAN, pp. 979-985. ISBN 978-0-7918-5450-1 (https://doi.org/10.1115/FEDSM-ICNMM2010-30360)

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Abstract

Using recently-developed fluid state controllers [1], 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; can accurately generate fluid transport without any geometrical constraints; and 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.