A Molecular Dynamics Study of SO2 Sorbed in Nonporous Silica Y Zeolite: Temperature and Loading Dependence

The dynamical and structural properties of sulfur dioxide (SO2) guest gas inside nonporous silica Yzeolite were studied by molecular dynamics (MD) simulation for different loadings (8, 12, 16, 20 and 24) ofSO2 per unit cell at temperatures of 300, 400, 500 and 600 K. The order of calculated self-diffusion coefficientof SO2 guest molecules at different temperatures, is in the range of 10-9 up to 10-8 m2s-1. Overall rate for cageto-cage diffusion shows an Arrhenius temperature dependence with Eact ~ 3.5 to 5.5 kJ. mol−1. Generally, theSO2 self-diffusion coefficients increase with temperature.

Keywords:

Molecular dynamic simulation , Y zeolite , Diffusion coefficient