An investigation was made of the effects of occupancy and blocked sites upon the diffusivity of penetrants in a three-dimensional lattice model of ZSM-5. Using this realistic coarse-grained description of the zeolite, it was found that diffusivity decreased more strongly with occupancy and fraction of blocked sites than on a two-dimensional square or three-dimensional cubic lattice. The percolation transition for the ZSM-5 lattice occurred at an occupancy of 0.64; larger than that in a two-dimensional square lattice. Also studied were the effects of occupancy and of discrete quenched reaction sites upon the rates of the net reaction process in ZSM-5.

Diffusion and Reaction in ZSM-5 Studied by Dynamic Monte Carlo. B.L.Trout, A.K.Chakraborty, A.T.Bell: Chemical Engineering Science, 1997, 52[14], 2265-76