Molecular dynamics simulations and quasi-elastic neutron scattering measurements were made of propane diffusion in NaY zeolite at 300, 324 and 350K, for a loading of 4 molecules per α-cage. The average predicted diffusivities were 3.1 x 10-9, 2.2 x 10-9 and 2.4 x 10-9m2/s for 300, 324 and 350K, respectively. The self-diffusivity was obtained from mean-square displacements, as well as from three different models of diffusion fitted to an intermediate scattering function obtained from the molecular dynamics simulation trajectories. All of the diffusivity values were consistent with each other, and in good agreement with experimental quasi-elastic neutron scattering data, where the average values were 1.9 x 10-9, 2.1 x 10-9 and 2.7 x 10-9m2/s, respectively. It was found that jump models described both the simulation results and the neutron scattering data reasonably well.

Diffusion of Propane in Zeolite NaY: a Molecular Dynamics and Quasi-Elastic Neutron Scattering Study. A.Sayeed, S.Mitra, A.V.Anil Kumar, R.Mukhopadhyay, S.Yashonath, S.L.Chaplot: Journal of Physical Chemistry B, 2003, 107[2], 527-33