Molecular dynamics simulation study on the microscopic structure and the diffusion behavior of methanol in confined carbon nanotubes

Abstract

Molecular dynamics simulation was performed to study the conformation and diffusion properties of the methanol molecules in the (8, 8) (9, 9) and (10, 10) single-walled carbon nanotubes under an ambient environment. We present the results of the radial distribution functions and the diffusion of methanol in different pipe diameters. The result shows that the methanol molecules confined inside the (10, 10) carbon nanotubes are observed to have extremely highly ordered structure. The methanol molecules confined in smaller pipe diameter are mostly clustered near the central axis. The diffusion of the methanol molecules that are located in the carbon nanotubes show a strong dependence on the different pipe diameters are Knudsen diffusion. © 2011 Springer-Verlag Berlin Heidelberg.