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Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study
Author(s) -
Moradi Hojatollah,
Azizpour Hedayat,
Bahmanyar Hossein,
Rezamandi Nariman,
Zahedi Payam
Publication year - 2021
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.202000356
Subject(s) - faujasite , zeolite , methane , adsorption , nitrogen , molecular dynamics , chemistry , selectivity , chemical engineering , inorganic chemistry , analytical chemistry (journal) , organic chemistry , computational chemistry , catalysis , engineering
Adsorption of methane and nitrogen, in pure and mixture states, on faujasite (FAU) zeolite was investigated by molecular dynamics (MD) simulation. FAU zeolite with Si/Al ratios of 1, 2, and 3 was tested to evaluate the effect of changes in the zeolite structure. Adsorption isotherms of methane and nitrogen were derived using MD simulation with COMPASS force field at various temperatures and pressures and the results were compared with experimental data. Methane/nitrogen selectivity was calculated to analyze the separation performance of FAU zeolite. Under all tested conditions, the calculated selectivities were higher than 2, which was in the acceptable range for separation. Diffusivity of the gases in the zeolite structure was assessed using mean square displacement analysis. The results demonstrated that a lower Si/Al ratio in the FAU structure yield higher methane adsorption.