Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (10): 1216-1220. Previous Articles     Next Articles

Original Articles

MCM-22型分子筛中苯分子吸附行为的蒙特卡罗模 拟研究


  1. 北京大学化学与分子工程学院
  • 出版日期:2000-10-15 发布日期:2000-10-15

Adsorption of benzene in MCM-22 zeolite by grand canonical monte carlo simulation

Hou Tingjun;Zhu Lili;Xu Xiaojie   

  • Online:2000-10-15 Published:2000-10-15

The adsorption behaviors of benzene in ITQ-1 zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results indicate that there exist four separate active adsorption sites of benzene in the ITQ-1 zeolite. Moreover, it can be found that the diffusion and migration of benzene mainly happed in 12-MR cavity. In the adsoption process, the benzene molecules near S2 site are generally localized, but the benzene molecules near S2 and S3 site are located in a relatively large area. The potential surface of benzene cross the 10-MR window indicates that in one 12-MR cavity, the benzene molecule can migrate from one place to another relatively freely, while relatively high activation energy (about 100kJ/mol) must be needed when it is to migrate from one 12-MR cavity to another 12-MR cavity nearby through the 10-MR windows.


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