Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (15): 1810-1814. Previous Articles     Next Articles

Original Articles


孙晓岩 李建伟* 李英霞 陈标华


  1. (北京化工大学化工资源有效利用国家重点实验室 北京 100029)

  • 投稿日期:2007-11-02 修回日期:2008-03-03 发布日期:2008-08-14
  • 通讯作者: 李建伟

Adsorption of Benzene and Propene in β Zeolite by Grand Canonical Monte Carlo Simulation

SUN, Xiao-Yan LI, Jian-Wei* LI, Ying-Xia CHEN, Biao-Hua   

  1. (State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China)
  • Received:2007-11-02 Revised:2008-03-03 Published:2008-08-14
  • Contact: LI, Jian-Wei

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