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    Non-Equilibrium Molecular Dynamics Simulation of Water Flow around a Carbon Nanotube

    Wenzhong Tang1, Suresh G. Advani1,2

    CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.1, pp. 31-40, 2007, DOI:10.3970/cmes.2007.022.031

    Abstract In this paper, non-equilibrium molecular dynamics (MD) simulations were performed to investigate water flow around a single-walled carbon nanotube. In the simulation, the nanotube was modeled as a rigid cylinder of carbon atoms. Water molecules were described with the extended simple point charge (SPC/E) model. The nanotube-water interactions were calculated with a Lennard-Jones potential between carbon-oxygen pairs. The water-water interactions comprised a Lennard-Jones potential between the oxygen-oxygen pairs and a Coulomb potential between all charge sites on interactive water molecules. It was shown that classical continuum mechanics does not hold when the drag forces on More >

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