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Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (8): 1611.

• Articles • Previous Articles     Next Articles

Molecular Dynamics Simulation for Diffusion of 1-Butene and n-Butane in MCM-22 Zeolite

ZHANG Guo1,2, ZHENG Qing-Chuan1, ZHOU Xin1, BAI Fu-Quan1, LIU Tao1, ZHANG Hong-Xing1*   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. School of Chemistry and Material Science, Heilongjiang University, Harbin 150080, China
  • Received:2008-05-28 Online:2009-08-10 Published:2009-08-10
  • Contact: ZHANG Hong-Xing
  • Supported by:

    国家自然科学基金(批准号: 20573042, 20703015)、黑龙江省自然科学基金(批准号: B200601)、黑龙江大学杰出青年基金(批准号: JC2006L2)和黑龙江大学青年科学基金(批准号: QL200425)资助.

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Abstract:

The molecular dynamics techniques were used to simulate the diffusion of 1-butene and n-butane in purely siliceous ITQ-1 zeolite. The mean square displacement(MSD) plots, diffusion trajectories, and diffusion coefficients of 1-butene and n-butane were obtained. The results show that the molecules of 1-butene and n-butane can diffuse in the different independence channel systems of ITQ-1 zeolite at 400 K; the diffusion capability of 1-butene is less than that of n-butane. The differences in diffusivity were observed between 1-butene and n-butane, especially in the sinusoidal 10 member ring system. Similar features in the diffusivity were observed in the supercages. The diffusion and migration of 1-butene and n-butane mainly occurred in supercage system. On the other hand, the diffusion of those adsorbates at the center of the supercage is easier than those at the upper and lower of the supercage. It indicated that the reaction of the skeletal isomerization happen in 10-MR channel systems.

Key words: ITQ-1 zeolite; Molecular dynamics simulation; 1-Butene; n-Butane

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