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

Summary: Modeling orientational randomization in zeolites: A new probe
of intracage mobility, diffusion and cation disorder
Scott M. Auerbacha)
Departments of Chemistry and Chemical Engineering, University of Massachusetts,
Amherst, Massachusetts 01003
Horia I. Metiu
Departments of Chemistry and Physics, University of California, Santa Barbara, California 93106
Received 16 September 1996; accepted 14 November 1996
We have performed 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 gives BOR rates controlled by intracage motion, whereas half Na II occupancy gives
BOR rates sensitive to both intracage and intercage motion, but insensitive to particular Na II
spatial patterns. Alternatively, BOR with one quarter Na II occupancy demonstrates qualitative
sensitivity to different Na II spatial patterns. Calculated diffusion coefficients vary weakly with
decreasing Na II occupancy until ca. one Na II per supercage. Diffusion coefficients and mean
square displacements reveal no information about intracage motion, and are insensitive to different
spatial patterns of Na II cations. Our computational results thus suggest that measuring
orientational randomization in zeolites can provide important information regarding intracage
motion, diffusion and cation disorder. 1997 American Institute of Physics.
S0021-9606 97 51007-5

  

Source: Auerbach, Scott M. - Department of Chemistry, University of Massachusetts at Amherst

 

Collections: Chemistry