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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. [Proceedings Paper]

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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: Proceedings Paper
    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
    Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 13 Jul 2011 10:02
    Last modified: 29 Mar 2014 05:09
    URI: http://strathprints.strath.ac.uk/id/eprint/32107

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