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 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.
Lee
Ki-Ho
KH
Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400, USA.
Sinnott
Susan B
SB