Molecular dynamics simulation was used to study the conformation and diffusion properties of methanol molecules in (8,8) (9,9) and (10,10) single-walled carbon nanotubes in an ambient environment. Results were presented for the radial distribution functions and the diffusion of methanol in various pipe diameters. The result showed that methanol molecules confined within (10,10) carbon nanotubes had a very highly ordered structure. The methanol molecules confined in smaller pipe diameters were mainly clustered near to the central axis. The diffusion of methanol molecules that were located in the carbon nanotubes exhibited a marked dependence upon the pipe diameter.

Molecular Dynamics Simulation Study on the Microscopic Structure and the Diffusion Behavior of Methanol in Confined Carbon Nanotubes. H.Liu, X.Yang, C.Li, J.Chen: Communications in Computer and Information Science, 2011, 214[1], 430-6