The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics

Hiroaki Himei, Michiyuki Yamadaya, Yasunori Oumi, Momoji Kubo, A. Stirling, Rajappan Vetrivel, Ewa Broclawik, Akira Miyamoto

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The effectiveness and applicability of molecular dynamics (MD), NMR simulation, and computer graphics to the investigation of the sites and distribution of framework aluminum atoms in faujasites, which cannot be derived from experimental techniques is shown. By using MD calculations, we successfully predicted the adequate aluminum distribution in NaY zeolite (Si/Al = 2.43), as it reproduces the sites and occupancies of Na+ cations which have been reported by neutron diffraction techniques. The validity of our aluminum distribution model in the NaY was strongly confirmed by the simulated 29Si MAS NMR spectra in agreement with the experimental chemical shifts and intensities. Although the sites and occupancies of the exchanged cations in faujasites can be determined by analytical experimental techniques, their atomistic detailed distribution cannot be derived experimentally. A methodology is proposed to predict the detailed distribution of the Na+ cations in NaY by using neutron diffraction spectrum simulation.

Original languageEnglish
Pages (from-to)235-242
Number of pages8
JournalMicroporous Materials
Volume7
Issue number5
Publication statusPublished - 1996

Fingerprint

computer graphics
Computer graphics
Neutron diffraction
Aluminum
neutron diffraction
Molecular dynamics
Cations
Positive ions
Nuclear magnetic resonance
molecular dynamics
aluminum
cations
Atoms
nuclear magnetic resonance
atoms
Zeolites
simulation
Chemical shift
chemical equilibrium
faujasite

Keywords

  • Aluminium distribution
  • Cation distribution
  • Computer graphics
  • Faujasite
  • Molecular dynamics
  • Neutron diffraction simulation
  • NMR simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Engineering(all)
  • Materials Science(all)

Cite this

The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics. / Himei, Hiroaki; Yamadaya, Michiyuki; Oumi, Yasunori; Kubo, Momoji; Stirling, A.; Vetrivel, Rajappan; Broclawik, Ewa; Miyamoto, Akira.

In: Microporous Materials, Vol. 7, No. 5, 1996, p. 235-242.

Research output: Contribution to journalArticle

Himei, Hiroaki ; Yamadaya, Michiyuki ; Oumi, Yasunori ; Kubo, Momoji ; Stirling, A. ; Vetrivel, Rajappan ; Broclawik, Ewa ; Miyamoto, Akira. / The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics. In: Microporous Materials. 1996 ; Vol. 7, No. 5. pp. 235-242.
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AU - Himei, Hiroaki

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AU - Oumi, Yasunori

AU - Kubo, Momoji

AU - Stirling, A.

AU - Vetrivel, Rajappan

AU - Broclawik, Ewa

AU - Miyamoto, Akira

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