The localization and adsorption of benzene and propylene in ITQ-1   zeolite: grand canonical Monte Carlo simulations

doi:10.1016/S0166-1280(00)00520-0

CORC > 北京大学 > 化学与分子工程学院

	The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations
	Hou, TJ ; Zhu, LL ; Li, YY ; Xu, XJ
刊名	journal of molecular structure theochem
	2001
关键词	ITQ-1 grand canonical Monte Carlo simulations adsorption benzene propylene MCM-22 ALKYLATION BETA
DOI	10.1016/S0166-1280(00)00520-0
英文摘要	Grand canonical Monte Carlo (GCMC) simulations have been performed to investigate the localization and adsorption behavior of benzene and propylene, which are involved in the cumene synthesis process, in purely siliceous MWW zeolite (ITQ-1). From the mass clouds of GCMC simulations, it can be seen that the benzene and propylene molecules show different localization and adsorption behavior in the zeolite cavities. In the 10-MR channels, both benzene and propylene show high localization. In the 12-MR supercages, the propylene molecules cannot only almost fill all the possible positions in one supercage, but also can be steadily located in the short IO-MR conducts interconnecting the 12-MR supercages, where the benzene molecules are adsorbed close to three adsorption sites. By analyzing the location of benzene and propylene in ITQ-1, it can be deduced that the alkylation of benzene and propylene will happen mainly in 12-MR supercages. Moreover, a series of simulations have been performed to predict the adsorption isotherms of benzene and propylene at 315 K and 0-1.4 kPa. The results for benzene generally are in agreement with the trend from experiments on a series of aromatic compounds. The results reveal that at low pressures, the loading of propylene is lower than that of benzene, which seems to be caused by the relatively unfavorable potential interactions between propylene/zeolite and propylene/propylene. (C) 2001 Elsevier Science B.V. All rights reserved.; Chemistry, Physical; SCI(E); 11; ARTICLE; 9-23; 535
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/212629]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hou, TJ,Zhu, LL,Li, YY,et al. The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations[J]. journal of molecular structure theochem,2001.
APA	Hou, TJ,Zhu, LL,Li, YY,&Xu, XJ.(2001).The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations.journal of molecular structure theochem.
MLA	Hou, TJ,et al."The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations".journal of molecular structure theochem (2001).