Zeolite adsorption site location and shape shown by simulated isodensity surfaces

Paul R. Van Tassel, James C. Phillips, H. Ted Davis, Alon V. McCormick

Research output: Contribution to journalArticlepeer-review


The graphics software package Ribbons1 1 Carson, M. Ribbons models of macromolecules. J. Molec. Graphics 1987, 5, 103-109. is used to display isodensity surfaces of Xe atoms adsorbed in the alpha cage of zeolite NaA. The location, size, and shape of the adsorption sites are highly dependent on the loading and the crystal cation content. When the zeolite has a high number of cations, ellipsoidal sites arrange in a cuboctahedron. When the zeolite has fewer cations, cone-shaped sites arrange in an octahedron at low loading, but at high loading the sites become ellipsoidal and new sites form at cuboctahedral positions. The effect of the nature of the adsorption site on the development of a universal adsorption model is discussed.

Original languageEnglish (US)
Pages (from-to)180-184
Number of pages5
JournalJournal of Molecular Graphics
Issue number3
StatePublished - Sep 1993
Externally publishedYes


  • Monte Carlo
  • NaA
  • Xe
  • adsorption
  • isosurface
  • molecular simulation
  • zeolite

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry


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