Journal of Computer-Aided Materials Design

, Volume 1, Issue 1, pp 41–54

An investigation of the transport and sorption properties of xenon in ferrierite and zeolite-L using molecular dynamics

  • N. J. Henson
  • A. K. Cheetham
  • B. K. Peterson
  • S. D. Pickett
  • J. M. Thomas
Research Papers

Summary

Molecular dynamics has been used to study the diffusion of xenon in ferrierite and zeolite-L. It was found that at 298 K and a loading level of 1.33 atoms per unit cell, diffusion down the 10-ring channel in ferrierite is a more facile process than down the wider 12-ring channel in zeolite-L (D = 8.90 x 10-9 m2/s for ferrierite vs. 1.78 x 10-9 m2/s for zeolite-L). This effect can be rationalised by consideration of the effect of channel shape on the diffusion pathway. Under the same conditions, the heat of sorption was calculated to be more favourable for ferrierite (ΔUads = -25.7 kJ/mol vs. -20.0 kJ/mol).

Key words

Zeolites Diffusion Xenon Molecular dynamics Catalysts 

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Copyright information

© ESCOM Science Publishers B.V 1993

Authors and Affiliations

  • N. J. Henson
    • 1
  • A. K. Cheetham
    • 1
  • B. K. Peterson
    • 2
  • S. D. Pickett
    • 3
  • J. M. Thomas
    • 3
  1. 1.Materials DepartmentUniversity of CaliforniaSanta BarbaraUSA
  2. 2.Central Research LaboratoryMobil Research and Development Corp.PrincetonUSA
  3. 3.Davy Faraday Research LaboratoryThe Royal Institution of Great BritainLondonUK

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