Adsorption Selectivity of Benzene/Propene Mixtures for Various Zeolites

The nine-site benzene model of Zhao et al. (J. Phys. Chem. B 2005, 109, 5368−5374) has been used to systematically study the adsorption of benzene, propene, and benzene−propene mixtures in zeolites mordenite, Y, β, silicalite, and MCM22. Interaction parameters for the benzene−zeolite interactions have been fitted to available adsorption experiments from literature. As an independent check of our force field, we have performed additional adsorption experiments using the TEOM technique and excellent agreement between simulations and TEOM experiments was found. High adsorption selectivities for benzene in benzene−propene mixtures were found in all zeolites, except for silicalite.