Journal of Chemical Physics, Vol.100, No.5, 4013-4016, 1994
Diffusion in Zeolites - Anomalous Dependence on Sorbate Diameter
Molecular dynamics calculations on sorbate atoms of varying diameters in zeolites A and Y are reported. Rates of cage-to-cage diffusions, rate of cage visits, and diffusion coefficients show unexpected behavior. A generalized parameter has been defined that exhibit a peak in diffusion coefficient around 0.84 for both the zeolites investigated.