First-principles molecular dynamics simulations were used to investigate the structure, electronic properties and proton conductivity of water which was confined within single-walled C nanotubes. The simulations predicted the formation of a strongly connected 1-dimensional H-bonded water wire, resulting in a net electric dipole moment that was directed along the nanotube axis. An excess proton, injected into the water wire, was found to be significantly stabilized (relative to the gas phase) due to the high polarizability of the C nanotube.

Water Alignment and Proton Conduction inside Carbon Nanotubes. D.J.Mann, M.D.Halls: Physical Review Letters, 2003, 90[19], 195503 (3pp)