Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (9): 1004-1008. Previous Articles     Next Articles

Original Articles

Y型分子筛中苯分子定域和流动性的蒙特卡罗模拟研究

侯廷军;刘辉;黄晓葳;刘兴云;徐筱杰;计明娟;叶学其   

  1. 北京大学化学与分子工程学院;北京大学九源分子模拟实验室;中国科学技术大 学研究生院.北京(100864)
  • 出版日期:1999-09-15 发布日期:1999-09-15

Localization and mobility of benzene in sodium-Y zeolite by Monte Carlo simulation

Hou Tingjun;Liu Hui;Huang Xiaowei;Liu Xingyun;Xu Xiaojie;Ji Mingjuan;Ye Xueqi   

  1. Univ Sci & Technol China, Coll Graduate.Bdijing(100864)
  • Online:1999-09-15 Published:1999-09-15

The migration behaviors of benzene molecules in sodium-Y zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results show that there exist two separate active adsorption sites between the benzene molecules and the NaY zeolite. Moreover, the analysis of sorbate mass cloud predicts that at high loadings the benzenes near these two adsorption sites have differrent migration behaviors. The benzene molecules near C site are essentially localized, but those molecules near W site distribute in a relatively large area at room temperature.

Key words: MONTECARLO SIMULATIONS, LOCALITY, FLOW CHARACTERISTICS, ADSORPTION, MOLECULAR SIEVE, CATALYST

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