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Solvent-coordinate free-energy landscape view of water mediated ion-pair dissociation
https://repo.qst.go.jp/records/48718
https://repo.qst.go.jp/records/4871844fdcdf0-8485-4394-ba16-7be13c21530e
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2018-04-12 | |||||
| タイトル | ||||||
| タイトル | Solvent-coordinate free-energy landscape view of water mediated ion-pair dissociation | |||||
| 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 |
米谷, 佳晃
× 米谷, 佳晃× 米谷 佳晃 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Water-mediated ion-pair dissociation is studied by molecular dynamics simulations of NaCl in water. Multidimensional free-energy analysis clarifies the relation between two essential solvent coordinates: the water coordination number and water-bridge formation. These two are related in a complex way. Both are necessary to describe ion-pair dissociation. The mechanism constructed with both solvent variables clearly shows the individual roles. The water coordination number is critical for starting ion-pair dissociation. Water-bridge formation is also important because it increases the likelihood of ion-pair dissociation by reducing the dissociation free-energy barrier. Additional Ca-Cl and NH4-Cl calculations show that these conclusions are unaffected by changes in the ion charge and shape. The present results will contribute to future explorations of many other molecular events such as surface water exchange and protein-ligand dissociation because the same mechanism is involved in such events. | |||||
| 書誌情報 |
Molecular Physics 巻 115, 号 23, p. 2987-2998, 発行日 2017-08 |
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| 出版者 | ||||||
| 出版者 | Taylor & Francis | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1080/00268976.2017.1342006 | |||||
