Full-Text Search:
Home|Journal Papers|About CNKI|User Service|FAQ|Contact Us|中文
《Journal of Chemical Industry and Engineering(China)》 2006-05
Add to Favorite Get Latest Update

Self-diffusivity of benzene in zeolite Y:different jump diffusion mechanisms investigated by KMC simulations

ZHANG Zhou, LIU Hui,CHEN Biaohua (Key Laboratory of Science and Technology of Controllable Chemical Reactions,Ministry of Education, Beijing University of Chemical Technology, Beijing 100029,China)  
Kinetic Monte Carlo (KMC) simulations of self-diffusivities of benzene in zeolite Y were performed for three possible jump diffusion mechanisms of the diffusant, and the corresponding dependence of self-diffusivity on loadings and temperature was investigated.It was demonstrated that different jump mechanisms resulted in significantly different temperature and concentration dependence relationships of self-diffusivity in zeolite Y.It was found and verified by comparison with literature data that S_Ⅱ-W-S_Ⅱ cage to cage jump was the dominant mechanism for diffusion of benzene in zeolite Y, while W-W jump played no role in the process.In this case, simulated temperature and concentration dependence relationships were closer to the experimental results than that predicted by the other two mechanisms.
【Fund】: 教育部科学技术研究重点项目(02017);; 国家重点基础研究发展规划项目(2004CB217804).~~
【CateGory Index】: O621.25
Download(CAJ format) Download(PDF format)
CAJViewer7.0 supports all the CNKI file formats; AdobeReader only supports the PDF format.
【References】
Chinese Journal Full-text Database 2 Hits
1 WANG HuiDong ZHANG Zhou LIU Hui CHEN BiaoHua(State Key Laboratory of Chemical Resource Engineering,Beijing University of Chemical Technology,Beijing 100029,China);Predicting benzene permeation fluxes in NaY zeolite membranes[J];Journal of Beijing University of Chemical Technology(Natural Science Edition);2007-04
2 ZHANG Zhou1,LIU Hui1,**,ZHU Jiqin1,CHEN Biaohua1,TIAN Huiping2and HE Zhenfu2 1State Key Laboratory of Chemical Resource Engineering,Beijing University of Chemical Technology,Beijing 100029,China2 Research Institute of Petroleum Processing,SINOPEC,Beijing 100083,China;Molecular Simulations of Adsorption and Diffusion Behaviors of Benzene Molecules in NaY Zeolite[J];中国化学工程学报(英文版);2009-04
【Co-references】
Chinese Journal Full-text Database 10 Hits
1 ZHANG Yu ZHANG Zhou LIU Hui CHEN Biao-hua(Key Lab of Science and Technology of Controllable Chemical Reactions,Ministry of Education,Beijing University of Chemical Technology,Beijing 100029,China);Diffusivity of benzene in β zeolite: Kinetic Monte Carlo simulations[J];Journal of Beijing University of Chemical Technology(Natural Science Edition);2006-03
2 Ji Qing, Yang Xiaozhen * (State Key Laboratory of Polymer Physics and Chemistry, Center for Molecular Science, Institute of Chemistry, The Chinese Academy of Sciences,Beijing 100080,China);New Trend on Molecular Force Field[J];Chemistry;2005-02
3 JIN Wen - Zheng WANG Wen - Chuan ( College of Chemical Engineering, Beijing University of Chemical Technology, Beijing, 100029);Molecular Simulation of Adsorption of Stockmayer Fluid in Activated Carbon Pores[J];Acta Chimica Sinica;2000-06
4 DONG, Wei-Yang CHENG, Xiao-Wei CHENG, Yun-Fei LONG, Ying-Cai  (Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433);Permeabilities of Pure Gases and Separation Selectivities of Ethanol/Water Systems through Oriented B-containing MFI-type Zeolite Membranes[J];Acta Chimica Sinica;2004-16
5 CHEN, Xiao-Ming HUANG, Shi-Ping WANG, Wen-Chuan  (Laboratory of Material and Molecular Simulation, Institute of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029);Adsorption of Benzene-Ethylene Alkylation System in ZSM-5 under Supercritical Condition by Molecular Simulation[J];Acta Chimica Sinica;2004-17
6 Ren Yi Yang Jie Wu Deyin Li Zerong Tian Anmin (Department of Chemistry,Sichuan Union University 610064) Huai Sun S.T.Mumby (MSI Technologies,Inc.,San Deigo,Calfornia 92121,U.S.A.);PROGRESS IN MOLECULAR FORCE FIELD[J];CHEMICAL RESEARCH AND APPLICATION;1998-01
7 Wang Wei-de 1,2 (1.Department of Chemical Engineering, Huaqiao University, Quanzhou 362011, Fujian Province, China; 2.Chemical Engineering Research Institute, Tianjin University, Tianjin 300072, China);Maxwell-Stefan Equation and Its Application in Multicomponent Interphase Mass Transfer[J];Chemical Engineering(China);2002-04
8 Wang Jianguo Qin Zhangfeng Guo Xiangyun (State Key Laboratory of Coal Conversion Institute of Coal Chemistry Chinese Academy of Sciences Taiyuan);MOLECULAR SIMULATION OF SORPTION OF ALKANES IN SILICALITE[J];JOURNAL OF FUEL CHEMISTRY AND TECHNOLOGY;1999-S1
9 Long Yingcai, Qian Min,Yang Cuorong,Wang Yida and Yang Hai(Department of Chemistry,Fudan University, Shanghai 200433);Adsorption and Separation of EtoH─H_2O on a Hydrophobic Silicious Zeolite[J];PETROCHEMICAL TECHNOLOGY;1994-06
10 Liu Jie-Xiang Dong Mei Qin Zhang-Feng Wang Jian-Guo (State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001);Molecular Simulation of Dichlorobenzene Sorption in AIPO_4-5 Molecular Sieves[J];Acta Physico-chimica Sinica;2004-07
©2006 Tsinghua Tongfang Knowledge Network Technology Co., Ltd.(Beijing)(TTKN) All rights reserved