Molecular Dynamics Simulation Study of Carbon Nanotubes in Coarse-Grained Water: Effect of CNT Diameter

摘要

Molecular dynamics simulations of water surrounding hydrophobic open ended carbon nanotubes (CNTs) with three different diameters have been performed. The water is described by coarse grained core-softened potential and the CNT consists of uncharged carbon atoms with simple Lennard-Jones interaction. The aim of the present investigation is to study the effect of confinement on the arrangement of water molecules in and around the CNTs of different diameters. We have also examined the effect of CNT-water dispersion (van der Waals) interaction on the structural aspects of water in and around the CNT by varying the solute water dispersion interaction in a systematic way. We report radial density profiles and the average numbers of water molecules inside the CNT in each of the system for tube diameters of 13.89 ?, 16.29 A and 18.99 ?