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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, USA, pp. 979-985. ISBN 978-0-7918-5450-1

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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.

Item type: Book Section
ID code: 32107
Keywords: fluid state controllers , molecular dynamics , fluid transport , hybrid continuum/atomistic technique, Mechanical engineering and machinery, Solid state physics. Nanoscience, Mechanical Engineering, Mechanics of Materials, Fluid Flow and Transfer Processes, Modelling and Simulation
Subjects: Technology > Mechanical engineering and machinery
Science > Physics > Solid state physics. Nanoscience
Department: Faculty of Engineering > Mechanical and Aerospace Engineering
Depositing user: Pure Administrator
Date Deposited: 13 Jul 2011 09:02
Last modified: 25 Jul 2015 08:35
Related URLs:
URI: http://strathprints.strath.ac.uk/id/eprint/32107

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