Monte Carlo simulations of Ne, Ar, Kr, and Xe encapsulated in Cs3Na9-A zeolite

Jung Sup Kim, Ryong Hwa Jeong, Sun Hyun Park, Byoung Joon Ahn, Kyoung Tai No

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Abstract

The states of the inert gases that are encapsulated in Cs3Na9-A zeolite were investigated by Monte Carlo (MC) simulations. The interacting potential energy between the zeolite framework and the encapsulated atom was expressed as a function of polar coordinates. A cumulative distribution function was introduced for the sampling of the positions in the polar coordinate system during MC sampling. When the size of the encapsulated atom is large (Kr, Xe), the binding energy of the atoms decreases with oscillation as the number of the encapsulated atoms increases. Since the α-cage of the model zeolite has high symmetry, the binding energy of the encapsulated atoms that form a high-symmetry cluster is relatively larger than that of the atom in a low-symmetry cluster.

Original languageEnglish
Pages (from-to)7586-7594
Number of pages9
JournalJournal of Physical Chemistry
Volume100
Issue number18
Publication statusPublished - 1996 May 2

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All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Kim, J. S., Jeong, R. H., Park, S. H., Ahn, B. J., & No, K. T. (1996). Monte Carlo simulations of Ne, Ar, Kr, and Xe encapsulated in Cs3Na9-A zeolite. Journal of Physical Chemistry, 100(18), 7586-7594.