Equilibrium and nonequilibrium transport of oxygen in carbon nanotubes.

Lee, Ki-Ho; Sinnott, Susan B · Nano Lett · 2005

basic_science · Level V

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Abstract

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 O(2) 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), and this difference increases as the nanotube diameter decreases.