The adsorption behavior of benzene and propene in β zeolite has been studied by grand canonical Monte Carlo (GCMC) simulations. From the mass clouds of GCMC simulations, it can be found that the benzene and propene molecules show different adsorption behavior in the zeolite cavities. The loadings of propene are significantly larger than those of benzene at 100 kPa. From the figures of potential energy distribution, the potential energy of propene and zeolite is higher than that of benzene and zeolite, so benzene can adsorb more stably than propene. When the temperature rose from 298 to 443 K at 100 kPa, the number of propene was reduced from 98 to 80, while benzene changed little. When benzene and propene adsorbed in zeolite at the same time, there are competitive adsorption, therefore the potential energy distribution could be changed significantly. The adsorption isotherms of benzene and propene at different temperatures and 1× 10－3～5.0 kPa show that at low pressure and high temperature, the loadings of propene are significantly lower than those of benzene.

Key words: β zeolite, grand canonical ensemble Monte Carlo simulation, adsorption