Intraframework potential energy function of zeolites - Molecular mechanical studies of the structure determination of CsxNa, 12-x-A type zeolite and the transmission of H2 molecules

Kyoung Tai No, Jung Sup Kim, Mu Shik Jhon

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Potential energy functions suitable for the (Cs1-xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy α- to α-cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated.

Original languageEnglish
Pages (from-to)461-474
Number of pages14
JournalTheoretica Chimica Acta
Volume75
Issue number6
DOIs
Publication statusPublished - 1989 Nov 1

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Potential energy functions
Zeolites
zeolites
potential energy
crystal structure
Molecules
Crystal structure
molecules
voids
activation energy
Activation energy

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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abstract = "Potential energy functions suitable for the (Cs1-xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy α- to α-cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated.",
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AU - Jhon, Mu Shik

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N2 - Potential energy functions suitable for the (Cs1-xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy α- to α-cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated.

AB - Potential energy functions suitable for the (Cs1-xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy α- to α-cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated.

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