Molecular Dynamics Study of SO2 Gas Adsorption in Two Y Zeolites: Effects of External Fields

Abstract The present study evaluated the interaction energy values of adsorbed gas molecules by porous nanomaterials and the effects of external magnetic and electric fields on SO2 adsorption in two Y zeolites with Si/Al ratios of ∞ and 3.0 using molecular dynamics simulation. Two types of external (electric and magnetic) fields were applied along the z-axis, and increased SO2 adsorption was observed only in silica zeolite with the electric field. The magnetic field had no significant effect on SO2 adsorption. Noticeably, the external electric field increased the SO2 adsorption by the target materials, and the adsorption capacity was observed to improve compared to the magnetic field. The results of the radial distribution function and the potential of mean force disclose that SO2-Y zeolite affinity enhanced and the adsorption energy is responsible for this observation. Since applying an electric field intensifies the structural ordering of SO2 gas, it may also be involved in the improvement of the adsorption capacity. Moreover, the comparison of the two Y zeolites indicated that the zeolite with a lower Si/Al ratio validated a higher affinity toward SO2, thereby resulting in a more significant adsorption saturation capacity.