Modeling orientational randomization in zeolites: A new probe of intracage mobility, diffusion

Auerbach, Scott M.; Metiu, Horia I.
February 1997
Journal of Chemical Physics;2/15/1997, Vol. 106 Issue 7, p2893
Academic Journal
Discusses the kinetic Monte Carlo simulations of benzene orientational randomization (BOR) and diffusion in Na-Y zeolite for various Na(II) occupancies and Na(II) spatial patterns. Full Na(II) occupancy resulting in BOR rates controlled by intracage motion; Half Na(II) occupancy resulting in BOR rates sensitive to both intracage and intercage motion.


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