The Grand Canonical Monte Carlo Simulations of Benzene and Propylene in ITQ-1 Zeolite

作     者：Li Li ZHU, Ting Jun HOU Xiao Jie XU(College of Chemistry and Molecular Engineering, Peking University, Beijing 100871) 

作者机构：Coll. of Chem. and Molec. Eng. Peking University Beijing 100871 China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2000年第11卷第7期

页      面：623-626页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：NCSF(29992590-2 29573095) 

主　　题：Grand Canonical Monte Carlo (GCMC) ITQ-1 adsorption diffusion 

摘      要：Grand Canonical Monte Carlo (GCMC) simulations have been performed to study the localization and adsorption behavior of benzene and propylene, in purely siliceous MWW zeolite (ITQ-1). By analyzing the locations of benzene and propylene in ITQ-1, it can be deduced that the alkylation of benzene and propylene will mainly happen in 12-MR supercages at the external surface or close to the external surface. The adsorption isotherms of benzene and propylene at 315K and 0 similar to 3.5kPa are predicted, and the results for benzene generally coincide with the trend from the experiments of a series of aromatic compounds.