Simulations were used to examine the adsorption and diffusion of N2, H2, CO2, CH4 and nC4H10 in SiC nanotubes as a function of pressure and the type of nanotube: zig-zag, armchair or chiral. The simulations indicated a strong effect of nanotube chirality and curvature upon the pressure dependence of the adsorption isotherms and self-diffusivities. It was found that the adsorption capacity of the SiC nanotubes for hydrogen was higher than that of C nanotubes under the same conditions.

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