Random-walk Simulation for Deactivated Zeolite Used in Cyclohexene Hydration

Abstract Deactivated zeolite catalysts used for the liquid phase hydration of cyclohexene to produce cyclohexanol were analyzed by a method of simulation. We supposed the main cause for decrease of the reaction rate constant to be decrease of the intracrystalline diffusivity by deposition of organic species. Thus the simulations of a two dimensional lattice model with random movement of molecules were carried out in various proportion of the plug in the lattice. Comparing decrease of the reaction rate constant of the experiments with decrease of the desorption rate constant of the simulations, the size and the distribution of the organic deposits were discussed.