Authors: G. Hummer, J.C. Rassaiah and J.P. Noworyta
Affilation: National Institutes of Health, United States
Pages: 124 - 127
Keywords: carbon nanotubes, water transport, one-dimensional fluids
In molecular dynamics simulations we found that water can form hydrogen-bonded water chains in the interior of carbon nanotubes. Water penetration is sensitive to details of thermodynamic conditions and interaction potentials, resulting in sharp, first-order like transitions between filled and empty states. Under wetting conditions, water molecules are transported e±ciently through nanotubes. Implications on the design of nanotube channels for small molecules and protons will be discussed.