CRCU

Chemical Research in Chinese Universities ›› 2002, Vol. 18 ›› Issue (3): 321-324.

• Articles • Previous Articles     Next Articles

The Influence of Temperature on Ethene Diffusion in H[Al]ZSM-5 Studied by Molecular Dynamics

FAN Jian-fen1, XIA Qi-ying1,2, GONG Xue-dong2, XIAO He-ming2   

  1. 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
  • Received:2001-09-18 Online:2002-08-24 Published:2011-08-04
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.29773021) and the Provisional Educational Foundation of Jiangsu(Granted: 98KJB 150001).

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Abstract: Molecular dynamics(MD) simulation of ethene diffusion in the lattice of H[Al]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.

Key words: MD simulation, Ethene diffusion, H[Al]ZSM-5, Influence of temperature