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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

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/2237/0002003796
b39f062e-360a-4c3e-978e-7ebb9eb39712
名前 / ファイル ライセンス アクション
arild2.pdf arild2.pdf (957 KB)
Item type itemtype_ver1(1)
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

en Yamaguchi, Tsuyoshi

Search repository
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
ファイル公開日
日付 2023-04-28
日付タイプ Available
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