Monte Carlo simulation of CH4 and CO2 Adsorption and Separation in Single-Walled Carbon Nanotubes

Carbon nanotubes (CNTs) are potential gas storage materials because of their large surface area and high sorbate-surface interaction energy due to the curvature effect. Here, using grand canonical Monte Carlo simulation (GCMC), the adsorption capacity of CNT with regard to the pure CH4 and CO2 gases at 298 K and pressure range from 1 up to 100 bar has been investigated.Obtained results indicate that CNT at the investigated pressure range has a slight adsorption preference for CH4 over the CO2. Ideal adsorbed solution theory (IAST) results show that CNT selectivity for both gases, changes with composition and pressure therefore, we will be able to choose specific composition and pressure for special application

Keywords:

GCMC , Carbon nanotube , Gas adsorption , IAST