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Solvation shell dynamics of supercritical water–cyclohexane mixtures in relation to the translational and rotational dynamics as studied by molecular dynamics simulation
https://tokushima-u.repo.nii.ac.jp/records/2009064
https://tokushima-u.repo.nii.ac.jp/records/200906476bb8917-8cc7-42d5-a479-7810da6ae8a3
| 名前 / ファイル | ライセンス | アクション |
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aipadv_11_7_075219.pdf (5.29 MB)
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| Item type | 文献 / Documents(1) | |||||||||||||||||
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| 公開日 | 2021-08-02 | |||||||||||||||||
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| アクセス権 | open access | |||||||||||||||||
| 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 | |||||||||||||||||
| 出版社版DOI | ||||||||||||||||||
| 関連識別子 | https://doi.org/10.1063/5.0057093 | |||||||||||||||||
| 関連名称 | 10.1063/5.0057093 | |||||||||||||||||
| 出版タイプ | ||||||||||||||||||
| 出版タイプ | VoR | |||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||||||
| タイトル | ||||||||||||||||||
| タイトル | Solvation shell dynamics of supercritical water–cyclohexane mixtures in relation to the translational and rotational dynamics as studied by molecular dynamics simulation | |||||||||||||||||
| 著者 |
吉田, 健
× 吉田, 健
WEKO
371
× ヨシオカ, ハルカ
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| 抄録 | ||||||||||||||||||
| 内容記述 | The translational dynamics of water and cyclohexane in supercritical binary mixtures were investigated using molecular dynamics simulations. The effects of the local composition were examined through a decomposition scheme of the conditional time-correlation functions based on the solvation numbers for water and cyclohexane. The self-diffusion of water was found to be largely controlled by the continuous and collective attractive interactions with surrounding water molecules, while interactions with cyclohexane have minimal impact on water diffusion. On the other hand, the self-diffusion of cyclohexane is dominantly determined by uncorrelated collisional interactions with neighboring cyclohexane molecules. The results demonstrate the dynamic aspect of microscopic inhomogeneity and highlight the significance of interactions between molecules of the same species. An examination of the dependence of self-diffusion on the lifetime of the solvation shell indicated that the self-diffusion of water is confined within the solvation shell. This is attributed to the hydrogen bond interactions with neighboring water molecules, which create an energy barrier to the water molecules diffusing out of the hydration cage. In contrast, diffusing cyclohexane molecules migrate beyond the solvation shell, particularly at large water contents. | |||||||||||||||||
| 書誌情報 |
en : AIP Advances 巻 11, 号 7, p. 075219, 発行日 2021-07-16 |
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| 収録物識別子タイプ | ISSN | |||||||||||||||||
| 収録物識別子 | 21583226 | |||||||||||||||||
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| 出版者 | AIP Publishing | |||||||||||||||||
| 権利情報 | ||||||||||||||||||
| 権利情報 | All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0057093 | |||||||||||||||||
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| 識別子 | 376904 | |||||||||||||||||
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| 言語 | eng | |||||||||||||||||
