Chandra Saravanan, Fabien Jousse and Scott M. Auerbach,
``Kinetic Theory and Transition State Simulation of Dynamics
in Zeolites,'' in Transition State Modeling for Catalysis,
edited by Donald G. Truhlar and Keiji Morokuma,
ACS Symp. Ser. 721, 296-306 (1999).
Abstract
We have developed and applied modeling techniques specialized for
infrequent events to study the transport of benzene in the zeolite
faujasite, focusing on the microscopic factors that control short
and long range mobility. We describe the first exact site-to-site
flux correlation
function calculation for a non-spherical molecule inside a zeolite.
We find that transition state theory is qualitatively correct for some
but not all jumps. We outline a recently developed analytical theory
indicating which transition states control diffusion in Na-Y zeolite.
Our new theory predicts self-diffusion coefficients in
qualitative agreement with pulsed field gradient NMR,
and in qualitative disagreement with
tracer zero-length column data.
Prof SM Auerbach
29 August 2000