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Molecular dynamics study of SO2 gas adsorption in two Y Zeolites: Effects of external fields by Yalda Sabahi; Mohammad Razmkhah; Fatemeh Moosavi is a Engineering article available to read on EtoBox.

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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 SO 2 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 SO 2 adsorption was observed only in silica zeolite with the electric field. The magnetic field had no significant effect on SO 2 adsorption. Noticeably, the external electric field increased the SO 2 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 SO 2 -Y zeolite affinity enhanced and the adsorption energy is responsible for this observation. Since applying an electric field intensifies the structural ordering of SO 2 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 SO 2 , thereby resulting in a mor

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Author

Yalda Sabahi; Mohammad Razmkhah; Fatemeh Moosavi

Publisher

Elsevier BV

Published

2022

Language

EN

Field

Engineering (Physical Sciences)