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 the nanotube are considered. In… More >
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