Neutron spin-echo measurements were made of diffusivities of perdeuterated benzene in NaX zeolite. Corrected diffusivities from these neutron measurements were obtained for comparison with molecular dynamics simulations. Experimental diffusivities were measured for benzene loadings of 1, 2, 3 or 4.5 molecules per NaX cage, and at 300, 350 and 400K. The diffusivities increased for 1 to 3 molecules per cage, then decreased sharply for 4.5 molecules per cage. A comparison of experiment and simulation revealed a very good agreement with regard to both the loading dependence and the overall magnitudes of the corrected diffusivities; with values mostly within the range of 10-12 to 10-11m2/s.

Probing Cooperative Jump-Diffusion and Conduction in Zeolites: Neutron Spin-Echo Measurements and Molecular Dynamics Simulations of Benzene in NaX. H.Jobic, H.Ramanan, S.M.Auerbach, M.Tsapatsis, P.Fouquet: Microporous and Mesoporous Materials, 2006, 90[1-3], 307-13