The migration behaviors of benzene molecules in sodium-Y zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results show that there exist two separate active adsorption sites between the benzene molecules and the NaY zeolite. Moreover, the analysis of sorbate mass cloud predicts that at high loadings the benzenes near these two adsorption sites have differrent migration behaviors. The benzene molecules near C site are essentially localized, but those molecules near W site distribute in a relatively large area at room temperature.

Key words: MONTECARLO SIMULATIONS, LOCALITY, FLOW CHARACTERISTICS, ADSORPTION, MOLECULAR SIEVE, CATALYST