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

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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

All Science Journal Classification (ASJC) codes

  • Chiropractics

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