Non-equilibrium molecular dynamics simulations were performed in order to investigate how changing the number of structural defects in the wall of a (7,7) single-walled carbon nanotube affected water transport and internal fluid dynamics. Structural defects were modeled as vacancy sites (missing carbon atoms). It was found that, while fluid flow rates exceeded continuum expectations, increasing numbers of defects led to significant reductions in fluid velocity and mass flow rate. The inclusion of such defects causes a reduction in the water density inside the nanotubes and disrupts the nearly frictionless water transport commonly attributed to carbon nanotubes.

Water Transport through Carbon Nanotubes with Defects. W.D.Nicholls, M.K.Borg, D.A.Lockerby, J.M.Reese: Molecular Simulation, 2012, 38[10], 781-5