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

Research output: Contribution to journalArticle

4 Citations (Scopus)

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

Fingerprint

Zeolites
Atoms
atoms
polar coordinates
simulation
Binding energy
symmetry
binding energy
sampling
Sampling
Noble Gases
Inert gases
Potential energy
Distribution functions
Monte Carlo simulation
rare gases
distribution functions
potential energy
oscillations

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.
Kim, Jung Sup ; Jeong, Ryong Hwa ; Park, Sun Hyun ; Ahn, Byoung Joon ; No, Kyoung Tai. / Monte Carlo simulations of Ne, Ar, Kr, and Xe encapsulated in Cs3Na9-A zeolite. In: Journal of Physical Chemistry. 1996 ; Vol. 100, No. 18. pp. 7586-7594.
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Kim, JS, Jeong, RH, Park, SH, Ahn, BJ & No, KT 1996, 'Monte Carlo simulations of Ne, Ar, Kr, and Xe encapsulated in Cs3Na9-A zeolite', Journal of Physical Chemistry, vol. 100, no. 18, pp. 7586-7594.

Monte Carlo simulations of Ne, Ar, Kr, and Xe encapsulated in Cs3Na9-A zeolite. / Kim, Jung Sup; Jeong, Ryong Hwa; Park, Sun Hyun; Ahn, Byoung Joon; No, Kyoung Tai.

In: Journal of Physical Chemistry, Vol. 100, No. 18, 02.05.1996, p. 7586-7594.

Research output: Contribution to journalArticle

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AU - No, Kyoung Tai

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AB - 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.

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