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Coupling between Translational Diffusion of a Solute and Dynamics of the Heterogeneous Structure: Higher Alcohols and Ionic Liquids
http://hdl.handle.net/2237/0002003796
http://hdl.handle.net/2237/0002003796b39f062e-360a-4c3e-978e-7ebb9eb39712
名前 / ファイル | ライセンス | アクション |
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Item type | itemtype_ver1(1) | |||||||
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公開日 | 2022-09-16 | |||||||
タイトル | ||||||||
タイトル | Coupling between Translational Diffusion of a Solute and Dynamics of the Heterogeneous Structure: Higher Alcohols and Ionic Liquids | |||||||
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 | This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-GFUFTMDTDTNH7TVIMV3V].” | |||||||
内容記述 | ||||||||
内容記述 | Translational diffusion of nonpolar monoatomic solutes in a room-temperature ionic liquid and 1-octanol was studied by molecular dynamics simulation. The diffusion coefficient was evaluated in two different ways: (1) from the mean-square displacement of a freely diffusing solute and (2) from the time correlation function of force acting on a fixed solute. The diffusion of the free solute is much greater than the prediction of the Stokes–Einstein (SE) relation when the size of the solute is small, as has been reported by many experimental works. In contrast, the friction on fixed small solutes follows the SE relation. The mechanism of the solute diffusion in both solvents was then analyzed based on the coupling between the translational motion of the solute and the collective dynamics of the heterogeneous intermediate-range structure characteristic to these solvents. Analysis revealed that the coupling is present in all systems, but the relaxation is fast in the cases of free and small solutes. This suggests that the coupling can relax through the motion of the solute when the solute is free and small, while the relaxation of the heterogeneous structure itself is required for large or fixed solutes. The difference in the relaxation dynamics of the friction on the solute and the shear viscosity is explained as the coupling with different dynamic modes of the solvent. Therefore, the validity of the SE relation may not be a good criterion to judge whether the mechanisms of the diffusion and the viscosity are the same or not. | |||||||
言語 | en | |||||||
内容記述タイプ | Abstract | |||||||
出版者 | ||||||||
言語 | en | |||||||
出版者 | ACS Publications | |||||||
言語 | ||||||||
言語 | eng | |||||||
資源タイプ | ||||||||
資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||||
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/10.1021/acs.jpcb.2c01053 | |||||||
収録物識別子 | ||||||||
収録物識別子タイプ | PISSN | |||||||
収録物識別子 | 1520-6106 | |||||||
書誌情報 |
en : The Journal of Physical Chemistry B 巻 126, 号 16, p. 3125-3134, 発行日 2022-04-28 |
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ファイル公開日 | ||||||||
日付 | 2023-04-28 | |||||||
日付タイプ | Available |