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First-principles-based simulation of interlayer water and alkali metal ions in weathered biotite
https://repo.qst.go.jp/records/47986
https://repo.qst.go.jp/records/479863246ef87-8709-40c4-9cb5-cf1130a56dc1
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-05-23 | |||||
| タイトル | ||||||
| タイトル | First-principles-based simulation of interlayer water and alkali metal ions in weathered biotite | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
池田, 隆司
× 池田, 隆司× 池田 隆司 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We performed first-principles-based simulations of weathered biotites (WBs) including alkali metal ions to investigate the adsorption states of interlayer cations and the cation/water distribution in their interlayer. Our simulations suggest that the inclusion of Fe3+ ions in octahedral sheets of WBs alters significantly the vibrational states, the adsorption states of alkali ions, and the cation/water distribution in our WBs. The Al–O bond cleavage suggested to occur in Fe3+-rich regions of WBs upon the H2O adsorption on Al3+ in tetrahedral sheets enhances greatly the dipole moment of adsorbed H2O molecules, thus enhancing the preference for aggregating inner-sphere complexes of heavy alkali ions particularly Cs+. | |||||
| 書誌情報 |
The Journal of Chemical Physics 巻 145, 号 12, p. 124703, 発行日 2016-09 |
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| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1063/1.4963017 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4963017 | |||||
| 関連名称 | http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4963017 | |||||
