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Modeling the concentration dependence of diffusion in zeolites. II. Kinetic Monte Carlo simulations of benzene in Na-Y
 

Summary: Modeling the concentration dependence of diffusion in zeolites. II. Kinetic
Monte Carlo simulations of benzene in Na-Y
Chandra Saravanan
Department of Chemistry, University of Massachusetts, Amherst, MA 01003
Scott M. Auerbacha)
Departments of Chemistry and Chemical Engineering, University of Massachusetts, Amherst,
Massachusetts 01003
Received 12 June 1997; accepted 14 August 1997
We have performed kinetic Monte Carlo simulations of benzene diffusion in Na-Y at finite loadings
for various temperatures to test the analytical theory presented in Paper I, immediately preceding
this paper. Our theory and simulations assume that benzene molecules jump among SII and W sites,
located near Na ions in 6-rings and in 12-ring windows, respectively. The theory exploits the fact
that supercages are identical on average, yielding D 1
6k a2
a2
/6 1 1 Keq(12) , where
k is the cage-to-cage rate coefficient, Keq(12) is the WSII equilibrium coefficient, 1 is the
mean W site residence time, and is the transmission coefficient for cage-to-cage motion. The
simulations use fundamental rate coefficients calculated at infinite dilution for consistency with the
theory in Paper I. Our theory for k , Keq(12) and 1 agrees quantitatively with simulation for

  

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

 

Collections: Chemistry