GCMC MOLECULAR SIMULATION OF SO2 ADSORPTION ON GRAPHITE AND SINGLE WALLED CARBON NANOTUBE

Grand Canonical Monte Carlo (GCMC) method is used to simulate adsorption of pure sulphur dioxide (SO2) on graphite surface (GS) and single walled carbon nanotube (SWCNT). Three temperatures (298, 313 and 353K) are considered to evaluate the effect of temperature on the behaviour of SO2 adsorption isotherms on the GS and SWCNT. It is observed that for both adsorbents as pressure is increased the effect of temperature increases and at high pressures it becomes considerably. The performance of adsorbent and role of its surface chemistry is studied by considering carboxyl group as functional group on the adsorbent. Studying SO2 adsorption on the homogeneous adsorbent with no carboxyl group and on the functional adsorbent having three concentration of carboxyl group shows that polar SO2 molecules are sensitive to oxygen containing groups of the adsorbent. Simulating adsorption of SO2 on three SWCNTs with pore sizes of 1.35, 2.03 and 2.7nm also reveals that pore size has noticeable role on mechanism of SO2 adsorption.