Equilibrium and nonequilibrium transport of oxygen in carbon nanotubes

The equilibrium and nonequilibrium transport of O-2 through open-ended, hydrogen-terminated, single-walled carbon nanotubes is examined using classical molecular dynamics simulations. It is found in both cases that the 02 forms well-defined layers around the nanotube interior and/or exterior, and that molecular transport approaches normal mode-diffusion as the nanotube diameter increases. The interactions between the O-2 and the nantubes are stronger than that among the O-2,O- and this difference increases as the nanotube diameter decreases.