Using molecular simulation, the adsorption and self-diffusion of diatomic nitrogen molecules inside a single wall carbon nanotube were studied over a range of nanotube diameters (8.61-15.66Å) and loadings at temperatures of 100 and 298 K. Nitrogen adsorption energy was found to increase as the nanotube diameter was reduced toward the molecular diameter of nitrogen. A discrete organization of the nitrogen into adsorbed layers was observed at high loadings that follows a regular progression determined primarily by geometric considerations. The formation of an adsorbate core at the center of the nanotube was found to increase the self-diffusion of nitrogen. A "wormlike" phase was found for the adsorbed nitrogen in the (15,0) carbon nanotube at high loadings and at 100K.

Adsorption and Diffusion of Molecular Nitrogen in Single Wall Carbon Nanotubes. Arora, G., Wagner, N.J., Sandler, S.I.: Langmuir, 2004, 20[15], 6268-77