Full-Text Search:
Home|Journal Papers|About CNKI|User Service|FAQ|Contact Us|中文
《Journal of Beijing University of Chemical Technology(Natural Science Edition)》 2006-03
Add to Favorite Get Latest Update

Diffusivity of benzene in β zeolite: Kinetic Monte Carlo simulations

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)  
Kinetic Monte Carlo(KMC) simulations were performed in order to study the diffusion behavior of benzene molecules in β zeolite,and the simulation results were compared with those obtained using the Maxwell-Stefan(M-S) equations which describe surface diffusion in a porous matrix.During the simulations,various parameters were introduced in order to calculate the intermolecular interactions.The results show that the M-S equations can describe the diffusion behaviors in β zeolite very well.In particular,the occupancy dependencies of M-S diffusivities in the KMC simulation are consistent with the M-S equations given appropriate choice of the interaction factor f.Furthermore,the presence of an attractive effect on the adsorbate molecules in large pore zeolites is clearly demonstrated.
【Fund】: 教育部科学技术研究重点项目(02017);; 国家“973”计划(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.
【Co-references】
Chinese Journal Full-text Database 10 Hits
1 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);Self-diffusivity of benzene in zeolite Y:different jump diffusion mechanisms investigated by KMC simulations[J];Journal of Chemical Industry and Engineering(China);2006-05
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