書誌事項
- タイトル別名
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- A Study on Edge Surface Structures and Reactivity for Clay Minerals by Molecular Orbital Method
- ブンシ キドウホウ オ モチイタ ネンド コウブツ エッジ ヒョウメン ノ コウゾウ オヨビ ハンノウセイ ニ カンスル ケンキュウ
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To clarify the dissolution mechanism of clay minerals, the basal and edge surface structures of dioctahedral 2:1 phyllosilicate were optimized using the semiempirical molecular orbital method. The stability of the surface structure was estimated from the bond length, bond strength and bond energy of bonds of interest along the basal and edge surfaces. The basal surface structure of montmorillonite was optimized using the periodic boundary condition. The optimized basal surface structure resides at a local minimum on the potential energy surface, because each normal mode for the optimized structure has a real vibrational frequency. The ideal (010)-type edge surface of pyrophyllite was initialized using crystal chemical methods. The edge surface structure that was protonated allowing for pH dependence was optimized. On the optimized edge surfaces, structural relaxation occurred under all pH conditions, then it was found that the Si-O bonds in the silanol groups were stronger and the Al-O bonds in the aluminol groups were weaker than the corresponding bonds in the bulk structures. The rate-determining step is thought to be governed by the hydrolysis of the outer Si-O bonds on edge surfaces during the alkaline dissolution of pyrophyllite and by the hydrolysis of Al-O bonds in bridging the Si-O-Al bonds on edge surfaces during the acid dissolution.<br>
収録刊行物
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- 日本原子力学会和文論文誌
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日本原子力学会和文論文誌 7 (2), 166-176, 2008
一般社団法人 日本原子力学会
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詳細情報 詳細情報について
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- CRID
- 1390001205187298048
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- NII論文ID
- 10020753365
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- NII書誌ID
- AA11643165
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- COI
- 1:CAS:528:DC%2BD1cXpsVKqsbc%3D
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- ISSN
- 21862931
- 13472879
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- NDL書誌ID
- 9532580
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- NDL
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- 抄録ライセンスフラグ
- 使用不可