Abstract
A molecular dynamics calculation of a realistic model of xenon adsorption in sodium-Y zeolite is reported. The equilibrium properties such as the energy distribution function, the centre-of-cage-centre-of-mass radial distribution function, and the cage-occupancy distribution function are obtained. The results are in reasonable agreement with those of earlier calculations. The dynamics is significantly slower than that observed for other small organic molecules. Xenon exhibits anisotropic motion in the large cavity.
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