Canonical Monte Carlo Simulation Study of Noble Gas Adsorption onto the SiNT

Canonical Monte Carlo simulations were performed to systematically study the adsorption and separation of noble gases such as helium (He) and argon (Ar) on single wall silicon nanotube (SWSiNT). Pure noble gases, as well as binary mixtures, were simulated in silicon nanotube (SiNT) under various conditions. Adsorption data was collected at 273 K over a wide range of pressures. Based on obtain data, the adsorption isotherms for pure and an equimolar mixture of He and Ar have a Langmuir shape and no capillary condensation occur. Results show that the amount adsorbed of He and Ar increase with increasing gas pressure. To compare adsorptive selectivity of He and Ar from He/Ar mixture, separation factor were calculated. It revealed that the SiNT could be separated Ar easily from He gas which means that the SiNT is suitable candidate for this purpose. Furthermore, the potential energy curves of gas adsorption onto the SiNT were obtained from MPW1PW91/3-21G level of theory and these curves were fitted with LJ potentials. Based on obtained data, it can be seen that there is a good agreement between obtained results from calculated LJ parameters and literature’s LJ parameters.