Localization and mobility of benzene in sodium-Y zeolite by Monte Carlo simulation

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