Structure and dynamics of liquid water adsorbed on the external walls of carbon nanotubes

Molecular dynamics simulations of liquid water near the external surface of a carbon nanotube bundle are presented. Flexible simple point charge and Lennard-Jones potentials have been chosen to model water–water and water–carbon forces, respectively. It has been recently shown that such a system suffers a first-order phase transition between low- and high-density phases. Hydrogen bonding, diffusive behavior, rotational and vibrational motions are analyzed in the low- and high-density regimes.

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