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

Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (20): 2199-2202. Previous Articles Next Articles

Original Articles

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

(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

(^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

Abstract

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

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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

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

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