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Critical solvent structure for the rate constant of ion-pair dissociation
https://repo.qst.go.jp/records/72417
https://repo.qst.go.jp/records/724174e8e9f13-cf26-41bb-8d3f-2dec86c3d862
| Item type | 会議発表用資料 / Presentation(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-08-21 | |||||
| タイトル | ||||||
| タイトル | Critical solvent structure for the rate constant of 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_c94f | |||||
| 資源タイプ | conference object | |||||
| 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 | Different ion pairs exhibit different dissociation kinetics; however, the underlying mechanism remains unclear. In this study, to examine the origin of different kinetic rate constants for this process, molecular dynamics simulations were conducted for LiCl, NaCl, KCl, and CsCl in water. The results showed substantial differences in dissociation rate constant, following the trend kLiCl < kNaCl < kKCl < kCsCl. Analysis of the free-energy landscape with a solvent reaction coordinate showed that the differences arose predominantly from the variation in solvent-state distribution between the ion pairs. The formation of a water-bridging configuration was identified as a key step in this process: water-bridge formation lowers the related dissociation free-energy barrier, thereby increasing the probability of ion-pair dissociation. Consequently, a higher probability of water-bridge formation leads to a higher ion-pair dissociation rate. | |||||
| 会議概要（会議名, 開催地, 会期, 主催者等） | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 第33回化学反応討論会 | |||||
| 発表年月日 | ||||||
| 日付 | 2017-06-07 | |||||
| 日付タイプ | Issued | |||||
