Structural and dynamical properties of water confined in carbon nanotubes

Abstract

Structural and dynamical properties of water confined in carbon nanotubes are investigated by classical molecular dynamics simulations. It is found that density and self-diffusion coefficients of water depend on the diameter of confinant nanotube and exhibit anomalous behavior in narrow tubes. It is shown that water forms several different orderings inside the nanotube channel and these arrangements impact on the energetics of hydrogen bonds. Considering the relationship between the geometry of hydrogen bonds and their energetics, a discussion on the dynamics of enclosed water is presented.