The adsorption behavior of benzene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo（GCMC） simulations. It could be found that benzene and propylene molecules showed different adsorption beha...The adsorption behavior of benzene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo（GCMC） simulations. It could be found that benzene and propylene molecules showed different adsorption behavior in the zeolite cavities. The loadings of propylene were significantly larger than those of benzene at 100 kPa. From the figures of potential energy distribution, the potential energy of benzene/zeolite was more negative than that of propylene/zeolite, so benzene could be adsorbed more stably than propylene. When the temperature was in- creased from 298 to 443 K at 100 kPa, the loading ofpropylene was reduced from 99 to 82 molecules, whereas that of benzene changed little. When benzene and propylene were adsorbed in zeolite simultaneously, the competitive adsorption of them occurred; therefore, the potential energy distribution could be changed significantly. Besides, the adsorption isotherms of benzene and propylene in ZSM-5 at 298 and 443 K were simulated. The results exhibit that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the diffe- rent rules for the adsorption of benzene and propylene molecules in the zeolite. At a low pressure, the unfavorable energy of propylene/zeolite and the ＂commensurate freezing＂ phenomenon of benzene would make the loadings of itself higher than those of propylene. When pressure was higher than 5 kPa, the adsorption of benzene in ZSM-5 would nearly reach saturation.展开更多
基金Supported by the National Natural Science Foundation of China(Nos.20576012 and 20625621)
文摘The adsorption behavior of benzene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo（GCMC） simulations. It could be found that benzene and propylene molecules showed different adsorption behavior in the zeolite cavities. The loadings of propylene were significantly larger than those of benzene at 100 kPa. From the figures of potential energy distribution, the potential energy of benzene/zeolite was more negative than that of propylene/zeolite, so benzene could be adsorbed more stably than propylene. When the temperature was in- creased from 298 to 443 K at 100 kPa, the loading ofpropylene was reduced from 99 to 82 molecules, whereas that of benzene changed little. When benzene and propylene were adsorbed in zeolite simultaneously, the competitive adsorption of them occurred; therefore, the potential energy distribution could be changed significantly. Besides, the adsorption isotherms of benzene and propylene in ZSM-5 at 298 and 443 K were simulated. The results exhibit that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the diffe- rent rules for the adsorption of benzene and propylene molecules in the zeolite. At a low pressure, the unfavorable energy of propylene/zeolite and the ＂commensurate freezing＂ phenomenon of benzene would make the loadings of itself higher than those of propylene. When pressure was higher than 5 kPa, the adsorption of benzene in ZSM-5 would nearly reach saturation.
