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 language | English |
|---|---|
| Pages (from-to) | 902-905 |
| Number of pages | 4 |
| Journal | Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan |
| Volume | 105 |
| Issue number | 10 |
| Publication status | Published - 1997 Oct |
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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 journal › Article
}
TY - JOUR
T1 - MD simulation of CFC-11 decomposition behavior in a Na-X type zeolite framework
AU - Hiraiwa, Mana
AU - Yamazaki, Atsushi
AU - Nagoya, Toshio
PY - 1997/10
Y1 - 1997/10
N2 - 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.
AB - 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.
KW - CFC-11
KW - Molecular dynamics
KW - Na-X zeolite
UR - http://www.scopus.com/inward/record.url?scp=0031249029&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0031249029&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0031249029
VL - 105
SP - 902
EP - 905
JO - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
JF - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
SN - 1882-0743
IS - 10
ER -