Molecular dynamics simulation of ethene adsorption,polarization and diffusion in three kinds of zeolites

作     者：Jianfen Fan Heming Xiao B. van de Graaf S. L. Njo 

作者机构：Nanjing Univ Sci & Technol Dept Chem Nanjing 210094 Peoples R China Delft Univ Technol Organ Chem & Catalysis Lab NL-2600 AA Delft Netherlands Suzhou Univ Dept Chem Suzhou 215006 Peoples R China 

出 版 物：《Chinese Science Bulletin》 (科学通报(英文版))

年 卷 期：1999年第44卷第7期

页      面：598-601页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：National Natural Science Foundation of China NSFC 

主　　题：molecular dynamics simulation orthorhombic MFI monoclinic MFI H[Al]ZSM-5 ethene polarization diffusion. 

摘      要：Molecular dynamics （MD） simulation was performed to study ethene adsorption, polarization and diffusion in orthorhombic and monoclinic MFI and H[Al] ZSM-5 at 300 K. The resuits show that the interaction between ethene molecule and orthorhombic MFI is the *** molecules possess relatively low energy in the lattice of orthorhombic MFI. The existence of Al and Brnsted H atoms in the framework of H[AI]ZSM-5 can lower the energy of adsorbed ethene molecules. At the edges of intersections of channels, especially those near Al sites,ethene molecules are polarized most. Ethene molecules prefer the locations at the centers of channel intersections. The diffusion coefficients of ethene in the lattices of orthorhombic, monoclinic MFI and H[AI]ZSM-5 are 2.7 x 10-9, 2.1 x l0-9, 1.6 x 10-9 m2·s-1, respectively. The infrared spectrum of ethene in the framework of H[Al] ZSM-5 shows five vibration peaks (v10,v7, v12, v11 and V9), which is consistent with the experimental result.