Phase transition-like behavior of the water monolayer close to the polarized surface of a nanotube

Abstract

By molecular dynamics simulations, we have investigated effects of temperature on the dynamical behavior of water layers at the charged surface of a nanotube. The behavior of the first water monolayer at the charged surface is very different from that of bulk water. There are three different temperature regions for the axial diffusion coefficient and they increase in different ways (linearly or exponentially) with temperature. The dipole distribution of water molecules was chosen as the order parameter to analyze the phase transition-like behavior. The simulation results indicate that the transition from ordered water to disordered water is continuous, which has not been found in the bulk counterpart. The mechanism behind the unexpected phenomenon was also investigated.