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Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation
http://hdl.handle.net/2237/0002001524
http://hdl.handle.net/2237/000200152453b23cd6-2de3-460b-940a-9942af313fdf
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
dceeg2.pdf (689 KB)
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| Item type | itemtype_ver1(1) | |||||||
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| 公開日 | 2021-10-15 | |||||||
| タイトル | ||||||||
| タイトル | Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation | |||||||
| 言語 | en | |||||||
| 著者 |
Yamaguchi, Tsuyoshi
× Yamaguchi, Tsuyoshi
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| アクセス権 | ||||||||
| アクセス権 | open access | |||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||
| 権利 | ||||||||
| 言語 | en | |||||||
| 権利情報 | © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | |||||||
| キーワード | ||||||||
| 主題Scheme | Other | |||||||
| 主題 | Dynamic solvent effect | |||||||
| キーワード | ||||||||
| 主題Scheme | Other | |||||||
| 主題 | Grote-Hynes theory | |||||||
| キーワード | ||||||||
| 主題Scheme | Other | |||||||
| 主題 | Grote-Hynes theory | |||||||
| キーワード | ||||||||
| 主題Scheme | Other | |||||||
| 主題 | Isomerization | |||||||
| キーワード | ||||||||
| 主題Scheme | Other | |||||||
| 主題 | Structural relaxation | |||||||
| キーワード | ||||||||
| 主題Scheme | Other | |||||||
| 主題 | Viscosity | |||||||
| 内容記述 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | The trans–gauche isomerization reaction of model 1,2-dichloroethane in water and ethylene glycol (EG) was studied by molecular dynamics (MD) simulation. With low barrier height, the reaction in EG was slower than that in water, and their difference decreased with increasing barrier height. Compared with the time-dependent diffusion model, in water, the effective diffusion coefficient was almost independent of time, whereas it decreased with time in EG. The trends were reproduced by Langevin dynamics simulation with a time-dependent friction coefficient from MD simulation. The effective diffusion coefficient in water agreed well with the prediction of the Grote–Hynes (GH) theory, whereas for EG, the GH theory overestimated the effective diffusion coefficient. It was suggested that the coupling with the slow structural relaxation of EG slows down the dynamics far from the transition state, which may slow down the overall reaction dynamics when the activation barrier is not high. | |||||||
| 言語 | en | |||||||
| 出版者 | ||||||||
| 出版者 | Elsevier | |||||||
| 言語 | en | |||||||
| 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 | |||||||
| 出版タイプ | ||||||||
| 出版タイプ | AM | |||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||
| 関連情報 | ||||||||
| 関連タイプ | isVersionOf | |||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | https://doi.org/10.1016/j.chemphys.2020.111056 | |||||||
| 収録物識別子 | ||||||||
| 収録物識別子タイプ | PISSN | |||||||
| 収録物識別子 | 03010104 | |||||||
| 書誌情報 |
en : Chemical Physics 巻 542, p. 111056, 発行日 2021-02-01 |
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| ファイル公開日 | ||||||||
| 日付 | 2023-02-01 | |||||||
| 日付タイプ | Available | |||||||
