Molecular dynamics simulations were used to examine the adsorption and diffusion of N2, H2, CO2, CH4, and n-C4H10 in the SiC nanotubes as a function of the pressure and the type of nanotube: zig-zag, armchair or chiral. The simulations indicated the strong effect of the nanotubes’ chirality and curvature on the pressure dependence of the adsorption isotherms and the self-diffusivities. Detailed comparison was made between the results and those for C nanotubes. In particular, it was found that the adsorption capacity of the SiC nanotubes for hydrogen was higher than that of C nanotubes under the conditions studied.

Molecular Dynamics Simulations of Adsorption and Diffusion of Gases in Silicon-Carbide Nanotubes. K.Malek, M.Sahimi: Journal of Chemical Physics, 2010, 132[1], 014310