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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (20): 2199-2202. 上一篇    下一篇

研究论文

11-丁烯在MCM-2222分子筛中的吸附与扩散: Monte Carlo与动力学模拟研究

张 国a,b 张红星*,a 朱宇君a,b 潘清江b 付宏刚b

  

  1. (a吉林大学理论化学研究所 理论化学计算国家重点实验室 长春 113300002233)

    (b黑龙江大学化学化工与材料学院 哈尔滨 115500008800)

  • 投稿日期:2008-02-29 修回日期:2008-04-11 发布日期:2008-10-28
  • 通讯作者: 张红星

Adsorption and Diffusion of 11-Butene in MCM-2222 Zeolite: Monte Carlo and Molecular Dynamics Simulation Study

ZHANG, Guo a,b ZHANG, Hong-Xing *,a ZHU, Yu-Jun a,b
PAN, Qing-Jiang b FU, Hong-Gang b
  

  1. (a State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 113300002233, China)

    (b School of Chemistry and Material Science, Heilongjiang University, Harbin 115500008800, China)
  • Received:2008-02-29 Revised:2008-04-11 Published:2008-10-28
  • Contact: ZHANG, Hong-Xing

PDF

1249

被引次数

10

采用巨正则Monte Carlo方法和分子动力学方法研究了11-丁烯在MCM-2222分子筛中的吸附现象和扩散行为, 得到了11-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11-丁烯在MCM-2222分子筛中主要存在两个相互作用能区间, 11-丁烯优先吸附在十元环孔道中; 11-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11-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-2222分子筛, 巨正则Monte Carlo模拟, 分子动力学模拟, 11-丁烯

The adsorption and diffusion of 11-butene in MCM-2222 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-2222 zeolite; and 11-butene molecules were preferentially adsorbed in 1100-MR (member rings) channel systems. The diffusion and the movement of 11-butene mainly happened in the middle of 1122-MR supercages, and the diffusion of 11-butene in the 1100-MR channel was slower than that in the 1122-MR systems.

Key words: MCM-2222 zeolite, grand canonical Monte Carlo simulation, molecular dynamics simulation, 11-butene