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.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanical Engineering