A Molecular Dynamics Study of SO2 Sorbed in Nonporous Silica Y Zeolite: Temperature and Loading Dependence
کد مقاله : 1134-PHYSCHEM20
یلدا صباحی *
چکیده مقاله:
The dynamical and structural properties of sulfur dioxide (SO2 ) guest gas inside nonporous silica Y zeolite were studied by molecular dynamics (MD) simulation for different loadings (8, 12, 16, 20 and 24) of SO2 per unit cell at temperatures of 300, 400, 500 and 600 K. The order of calculated self-diffusion coefficient of SO2 guest molecules at different temperatures, is in the range of 〖"10" 〗^"-9" up to 〖"10" 〗^"-8" "m" ^"2" "s" ^"-1" . Overall rate for cage-to-cage diffusion shows an Arrhenius temperature dependence with "E" _"act" ~ 3.5 to 5.5 kJ. mol^(-1). Generally, the SO2 self-diffusion coefficients increase with temperature.
کلیدواژه ها:
Molecular dynamic simulation; Y zeolite; Diffusion coefficient
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