The Influence of Temperature on Ethene Diffusion in H[Al]ZSM-5 Studied by Molecular Dynamics |
| |
| Authors: | FAN Jian-fen XIA Qi-ying GONG Xue-dong XIAO He-ming |
| |
| Institution: | 1. Department of Chemistry, Suzhou University, Suzhou 215006, P. R. China;
2. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, P. R. China |
| |
| Abstract: | Molecular dynamics(MD) simulation of ethene diffusion in the lattice of HAl]ZSM-5 was performed at the temperature ranging from 300 K to 700 K. The calculated diffusion coefficients increase with the temperature from 2.60×10-9 m2/s at 300 K to 12.78×10-9 m2/s at 700 K. The Arrhenius plot gives an activation energy of 6.31 kJ/mol. The anisotropy of the diffusion process was examined. |
| |
| Keywords: | MD simulation Ethene diffusion H[Al]ZSM-5 Influence of temperature |
| 本文献已被 万方数据 等数据库收录！ |
| 点击此处可从《高等学校化学研究》浏览原始摘要信息 |
| 点击此处可从《高等学校化学研究》下载免费的PDF全文 |
