MOLECULAR DYNAMICS STUDY ON THE Na IONS BOUND IN A-TYPE ZEOLITE FRAMEWORK.

Jae Min Shin, Kyoung Tai No, Mu Shik Jhon

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Molecular dynamics calculations of Na ions in an A-type zeolite framework were carried out with empirical potential energy functions. The simulated diffusion mechanism shows a good agreement with the experimental one. In the diffusion of Na ion in zeolite A, only Na//I//I and Na//I//I//I ions contribute much of the diffusion and Na//I ion does not diffuse significantly even at high temperatures. The motion of Na ion is projected to the normal coordinate of each as a function of time; then the vibrational frequency of each vibrational normal mode is obtained. A good agreement with the IR spectral value was obtained.

Original languageEnglish
Pages (from-to)4533-4540
Number of pages8
JournalJournal of physical chemistry
Volume92
Issue number15
Publication statusPublished - 1988 Jan 1

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Zeolites
Molecular dynamics
Ions
molecular dynamics
ions
Potential energy functions
Vibrational spectra
potential energy

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

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MOLECULAR DYNAMICS STUDY ON THE Na IONS BOUND IN A-TYPE ZEOLITE FRAMEWORK. / Shin, Jae Min; Tai No, Kyoung; Jhon, Mu Shik.

In: Journal of physical chemistry, Vol. 92, No. 15, 01.01.1988, p. 4533-4540.

Research output: Contribution to journalArticle

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