Water on the outside of carbon nanotube bundles

Abstract

Molecular-dynamics simulations of water on the outer surface of a bundle of carbon nanotubes are reported. We observed a first-order phase transition from a low-density regime in which the water molecules are confined in the grooves between tubes and a high-density one, characterized by adsorption of water on all the surface exposed. Both phases could be experimentally detected by the differences in the locations of the main peaks of their infrared spectra.