A MOLECULAR DYNAMIC SIMULATION OF THE BEHAVIOR OF WATER MOLECULES INSIDE A CARBON NANOTUBE

This study utilizes molecular dynamics simulation to investigate the behavior of water molecules inside carbon nanotubes of various sizes. In this work, water alignment in four types of CNTs — CNT44, CNT55, CNT66, and CNT77 — are studied. The simulations predict the formation of a strongly connected one-dimensional hydrogen-bonded water wire resulting in a net electric dipole moment directed along the nanotube axis where this water wire formation is found to be more pronounced in nanotubes of smaller diameter than in larger nanotubes.