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Results from a molecular dynamics simulation of xenon in silicalite at 298 K and 4 atoms per unit cell ({Delta}U{sub ads} = -26.9 kJ/mol, D = 1.86 {times} 10{sup {minus}9} m{sup 2}/s) are in good agreement with the experimental value of -24.5 kJ/mol and the diffusion coefficient derived from the NMR pulsed field-gradient method (4.00 {times} 10{sup {minus}9} m{sup 2}/s). The diffusivity is predicted to be negligible at temperatures around 77 K and then increases over the investigated range to D = 3.25 {times} 10{sup {minus}9} m{sup 2}/s at 450 K, yielding an activation energy of 5.5 kJ/mol. The anisotropy of diffusion is also examined.

Mobility of adsorbed species in zeolites: a molecular dynamics simulation of xenon in silicalite