Ab Initio Molecular Dynamics Simulation of Water Transport through Short Carbon Nanotubes.

Water transport through short single-walled (6, 6) carbon nanotubes (CNTs) was investigated with ab initio molecular dynamics (AIMD) simulation at different temperatures. The water molecules under extreme confinement present a one-dimensional jagged pattern owing to hydrogen bonding, with the near-perfect alignment of the dipole orientations. CNTs ending with dangling bonds can promote water dissociation near the entrance and the occurrence of dipole flipping along the water wire at high temperatures, accompanied by the formation of D defects and L defects in the hydrogen-bond network. In contrast, dissociation of water molecules rarely takes place if the dangling bonds at the ends of the CNTs are terminated with H atoms. Angular jumps of water molecules are commonplace inside the narrow CNTs, implying a low-energy barrier for hydrogen-bond exchange among water molecules in narrow CNTs. The simulation results demonstrate the high activity of dangling bonds at the ends of short CNTs, accompanying passivation processes and their profound impact on water structure and transport, which is important for diverse technological applications.