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.
ORCID iDs
Nicholls, William, Borg, Matthew Karl and Reese, Jason ORCID: https://orcid.org/0000-0001-5188-1627;-
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Item type: Book Section ID code: 32107 Dates: DateEvent1 August 2010PublishedSubjects: Technology > Mechanical engineering and machinery
Science > Physics > Solid state physics. NanoscienceDepartment: Faculty of Engineering > Mechanical and Aerospace Engineering Depositing user: Pure Administrator Date deposited: 13 Jul 2011 09:02 Last modified: 11 Nov 2024 14:43 Related URLs: URI: https://strathprints.strath.ac.uk/id/eprint/32107