ORIGINAL ARTICLE Investigations of CO2, CH4 and N2 physisorption in single-walled silicon carbon nanotubes using GCMC simulation

adsorption in single-walled silicon carbon nanotubes (SiC-NTs) using grand canonical Monte-Carlo and calculate the isosteric heat of gas adsorption. The results demonstrate that at ambient temperature and high pressure, gas adsorp-tion in these nanotubes is in the order of CO2 [ CH4 [ N2 and nanotubes ’ order is (10,10) \ (20,20) \ (40,40), while this order of adsorptivity of nanotubes will be inverted for N2 when the pressure is very low. Then, we fit our simu-lation results to Langmuir and Langmuir–Freundlich equations to illustrate the mechanism of gas adsorptivity. The fitting exhibits that the simulation data obtained are very close to Langmuir–Freundlich behavior, which emphasizes that the dominant adsorptivity has occurred in multi-layer adsorption. Moreover, the comparison between our simulation results and other reports, which studied these gases ’ adsorption on different nanoporous materials, experimentally and theoretically, is presented to illustrate that SiCNTs still have the best gas adsorptivity ability at ambient temperature and low/high pressure