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

doi:10.1007/BF00527677

Intraframework potential energy function of zeolites - Molecular mechanical studies of the structure determination of Cs_xNa, _12-x-A type zeolite and the transmission of H₂ molecules

Kyoung Tai No, Jung Sup Kim, Mu Shik Jhon

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

Potential energy functions suitable for the (Cs_1-xNa_xT₂O₄)-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 language	English
Pages (from-to)	461-474
Number of pages	14
Journal	Theoretica Chimica Acta
Volume	75
Issue number	6
DOIs	https://doi.org/10.1007/BF00527677
Publication status	Published - 1989 Nov

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Chiropractics

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title = "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",

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.",

author = "No, {Kyoung Tai} and Kim, {Jung Sup} and Jhon, {Mu Shik}",

year = "1989",

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journal = "Theoretica Chimica Acta",

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T1 - 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

AU - No, Kyoung Tai

AU - Kim, Jung Sup

AU - Jhon, Mu Shik

PY - 1989/11

Y1 - 1989/11

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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ER -

Intraframework potential energy function of zeolites - Molecular mechanical studies of the structure determination of Cs_xNa, _12-x-A type zeolite and the transmission of H₂ molecules

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