MD simulation of CFC-11 decomposition behavior in a Na-X type zeolite framework

Mana Hiraiwa, Atsushi Yamazaki, Toshio Nagoya

    Research output: Contribution to journalArticle

    Abstract

    A Na-X type zeolite is one of the effective material to collect and/or decompose chrolofluorocarbons, CFCs. The CFC-11 molecular adsorption and/or decomposition behavior in a Na-X type zeolite framework under the condition of various number of containing molecules and of two kinds of different temperatures were calculated by a molecular dynamics (MD) simulation. As the results of calculation, the crystal structure of Na-X zeolite absorbing few CFC-11 molecules was stable at both 300 and 1000 K. Putting more CFC-11 molecules into Na-X zeolite pores, water and CFC-11 molecules less stabilized at 300 K and CFC-11 molecules decompose easily at 1000 K. The framework of Na-X zeolite including 80 molecules of CFC-11 destructed instantly even at 300 K. When 80 CFC-11 molecules were in Na-X zeolite unit cell, the framework was decomposed. From the experimental result at 673 K, hydrochrolic and hydrofluoric acid produced by decomposition of CFC-11 have attacked and alumina bonds in Na-X zeolite framework and less stabilized. The MD simulation is consistent with these experimental results which we have reported previously.

    Original languageEnglish
    Pages (from-to)902-905
    Number of pages4
    JournalNippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
    Volume105
    Issue number10
    Publication statusPublished - 1997 Oct

    Fingerprint

    Zeolites
    chlorofluorocarbons
    Chlorofluorocarbons
    Molecular dynamics
    molecular dynamics
    Decomposition
    decomposition
    Computer simulation
    Molecules
    simulation
    molecules
    Hydrofluoric Acid
    Hydrofluoric acid
    acids
    Aluminum Oxide
    hydrofluoric acid
    Alumina
    aluminum oxides
    Crystal structure
    porosity

    Keywords

    • CFC-11
    • Molecular dynamics
    • Na-X zeolite

    ASJC Scopus subject areas

    • Ceramics and Composites

    Cite this

    MD simulation of CFC-11 decomposition behavior in a Na-X type zeolite framework. / Hiraiwa, Mana; Yamazaki, Atsushi; Nagoya, Toshio.

    In: Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, Vol. 105, No. 10, 10.1997, p. 902-905.

    Research output: Contribution to journalArticle

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