Monte Carlo simulation of xenon adsorption with dealumination of an idealized mordenite structure

Sriram S. Nivarthi, Paul R. Van Tassel, H. Ted Davis, Alon V. McCormick

Research output: Contribution to journalArticle

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Abstract

Grand canonical Monte Carlo simulations were used to study the effect of dealumination on adsorption of xenon in an idealized structural model of Na-mordenite. Simulations were carried out at Si/Al ratios of 5, 11, and ∞, chosen to represent prototype cation occupancies. A recent experimental study of xenon adsorption in mordenites with different Si/Al ratios found unexpected nonmonotonic trends. In disagreement with experiment, the isotherms of our idealized zeolite changed monotonically with the degree of dealumination. This trend supports recent observations that significant structural chages result from dealumination.

Original languageEnglish (US)
Pages (from-to)40-44
Number of pages5
JournalZeolites
Volume15
Issue number1
DOIs
StatePublished - Jan 1995

Keywords

  • Mordenite
  • Si/Al ratio
  • computer simulation
  • dealumination
  • xenon

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