Simulation was used to study the conformation and diffusion properties of methanol molecules in (8,8) (9,9) or (10,10) single-walled carbon nanotubes in an ambient environment. The results showed that methanol molecules confined within (10,10) carbon nanotubes had an extremely highly ordered structure. Methanol molecules confined within smaller diameter pipes were clustered mainly near to the central axis. The diffusion of methanol molecules that were located in the carbon nanotubes exhibited a strong dependence upon the pipe diameter.

Molecular Dynamics Simulation Study on the Microscopic Structure and the Diffusion Behavior of Methanol in Confined Carbon Nanotubes. Liu, H., Yang, X., Li, C., Chen, J.: Communications in Computer and Information Science, 2011, 214, 430-6