Effects of confinement on the vibrational spectra of liquid water adsorbed in carbon nanotubes

Abstract

We report the results of a calculation of the vibrational and rotational spectra of water confined in carbon nanotubes. Water has been modeled with a flexible version of the simple point charge model of Berendsen et al., while the carbon nanotubes are taken to be soft potential walls interacting with water through a Lennard-Jones-type potential. The comparison of the computed absorption line shapes with the corresponding ones of liquid bulk water shows significant shifts in the positions of the spectral bands directly related to the tube radii.