Structure and dynamics of adsorbed water on carbon nanotubes: a molecular dynamics simulation

Abstract

We investigated the temperature dependence of the structure and rotational dynamics of adsorbed water on carbon nanotube surfaces using a classical molecular dynamics simulation. At a specific adsorption amount and temperature, a rhombic ice structure and a polygon structure that includes pentamers and hexamers coexist in the adsorbed water. Rotational dynamics analysis indicates that the rhombic ice exhibits solid-like behavior and that the polygon structure exhibits liquid-like behavior. Their coexistence is regarded as a solid--liquid crossover.