| 1-丁烯在MCM-22分子筛中的吸附与扩散：Monte Carlo与动力学模拟研究 |
| |
| 引用本文： | 张国,张红星,朱宇君,潘清江,付宏刚. 1-丁烯在MCM-22分子筛中的吸附与扩散：Monte Carlo与动力学模拟研究[J]. 化学学报, 2008, 66(20) |
| |
| 作者姓名： | 张国 张红星 朱宇君 潘清江 付宏刚 |
| |
| 作者单位： | 吉林大学理论化学研究所理论化学计算国家重点实验室，黑龙江大学化学化工与材料学院 |
| |
| 基金项目： | 国家自然科学基金，黑龙江省自然科学基金，黑龙江大学校科研和教改项目，黑龙江大学校科研和教改项目 |
| |
| 摘 要： | 采用巨正则Monte Carlo方法和分子动力学方法研究了1-丁烯在MCM-22分子筛中的吸附现象和扩散行为,得到了1-丁烯吸附在该分子筛孔道中的相互作用能和在不同孔道中的扩散轨迹和扩散系数.结果表明1-丁烯在MCM-22分子筛中主要存存两个相互作用能区间,1-丁烯优先吸附在十元环孔道中;1-丁烯的扩散和移动主要发生在十二元环超笼的中部,十元环孔道中的1-丁烯扩散速度明显小于十二元环超笼系统中的扩散速度.
|
| 关 键 词： | MCM-22分子筛 巨正则Monte Carlo模拟 分子动力学模拟 1-丁烯 |
Adsorption and Diffusion of 1-Butene in MCM-22 Zeolite: Monte Carlo and Molecular Dynamics Simulation Study |
| |
| ZHANG Guo,ZHANG, Hong-Xing,ZHU, Yu-Jun,PAN, Qing-Jiang,FU, Hong-Gang. Adsorption and Diffusion of 1-Butene in MCM-22 Zeolite: Monte Carlo and Molecular Dynamics Simulation Study[J]. Acta Chimica Sinica, 2008, 66(20) |
| |
| Authors: | ZHANG Guo ZHANG Hong-Xing ZHU Yu-Jun PAN Qing-Jiang FU Hong-Gang |
| |
| Abstract: | The adsorption and diffusion of 1-butene in MCM-22 zeolite have been investigated by the methods of grand canonical Monte Carlo (GCMC) simulation and molecular dynamics (MD), respectively. The interaction energy, the trajectories, and the diffusion coefficients in different channels were obtained. The calculated results showed that two interaction energy regions existed in MCM-22 zeolite; and 1-butene molecules were preferentially adsorbed in 10-MR (member rings) channel systems. The diffusion and the movement of 1-butene mainly happened in the middle of 12-MR supercages, and the diffusion of 1-butene in the 10-MR channel was slower than that in the 12-MR systems. |
| |
| Keywords: | MCM-22 zeolite grand canonical Monte Carlo simulation molecular dynamics simulation 1-butene |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
