Molecular dynamics simulations of liquid flow in and around carbon nanotubes

William Nicholls, Matthew Karl Borg, Jason Reese

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

5 Citations (Scopus)
146 Downloads (Pure)

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.
Original languageEnglish
Title of host publicationASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B
Place of PublicationUSA
Pages979-985
Number of pages7
DOIs
Publication statusPublished - 1 Aug 2010
Event8th International Conference on Nanochannels, Microchannels and Minichannels - Montréal, , Canada
Duration: 1 Aug 20105 Aug 2010

Conference

Conference8th International Conference on Nanochannels, Microchannels and Minichannels
CountryCanada
CityMontréal,
Period1/08/105/08/10

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Keywords

  • fluid state controllers
  • molecular dynamics
  • fluid transport
  • hybrid continuum/atomistic technique

Cite this

Nicholls, W., Borg, M. K., & Reese, J. (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 (pp. 979-985). USA. https://doi.org/10.1115/FEDSM-ICNMM2010-30360