화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.23, 12540-12546, 2003
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. (C) 2003 American Institute of Physics.