Molecular simulations were used to study ethanol molecules confined in (8,8) and (15,15) single-wall carbon nanotubes in an ambient environment. The results showed that the average number of hydrogen bonds of ethanol molecules confined in these two tubes was similar to that of the bulk. The ethanol molecules confined inside the (8,8) tube were observed to a very highly ordered structure, while the structures of the molecules in the (15,15) tube were found to be less ordered because of the expansion of inner space. The diffusion along the axial direction of the confined molecules was observed to be lower than for the bulk phase. In particular, the ethanol molecules in the (8,8) tube were observed to remain stationary along the axial direction of the tube.

Molecular Simulation Study of the Structure and Diffusion of Ethanol Molecules Confined in Carbon Nanotubes. Q.Shao, L.L.Huang, X.H.Lu, L.H.Lü, Y.D.Zhu, W.F.Shen: Acta Chimica Sinica, 3007, 65[20], 2217-23