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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 Structural and Dielectric Relaxations of Methanol and Ethanol Studied by Molecular Dynamics Simulation

http://hdl.handle.net/2237/00033224
4f7811a6-1320-48c6-af30-6b5696fc4c24
名前 / ファイル ライセンス アクション
jp-2020-056857_R1.pdf jp-2020-056857_R1 (749.4 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2020-12-21
タイトル
タイトル Coupling between Structural and Dielectric Relaxations of Methanol and Ethanol Studied by Molecular Dynamics Simulation
著者 Yamaguchi, Tsuyoshi

× Yamaguchi, Tsuyoshi

WEKO 102665

Yamaguchi, Tsuyoshi

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権利
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-UTZKIVFCRWEZMYXZ6IKG].”
キーワード
主題Scheme Other
主題 Alcohols
キーワード
主題Scheme Other
主題 Ethanol
キーワード
主題Scheme Other
主題 Chemical structure
キーワード
主題Scheme Other
主題 Insulators
キーワード
主題Scheme Other
主題 Polarity
抄録
内容記述 The microscopic origin of the fast dielectric relaxation modes and the integrated dielectric relaxation times of methanol and ethanol was investigated by means of cross-correlation analysis of molecular dynamics simulation. Random force on the fluctuation of collective dipole moment was correlated with the two-body density mode in both real and reciprocal spaces. A strong coupling was observed with the OH alternation mode at 30 nm–1, suggesting that alternating switching of the hydrogen bond within a hydrogen-bonding chain is the principal origin of the retarded friction on the collective dipole moment. The relaxation of the coupling was much slower than that of the partial intermediate scattering functions at the corresponding wavenumber, which suggests the breakdown of the factorization approximation employed in the mode-coupling theory. Although the prepeak structure is strongly coupled to the viscoelastic relaxation, its coupling with the dielectric relaxation is relatively weak. The difference between the viscoelastic and the dielectric relaxations was discussed in terms of the different symmetries of the shear stress tensor and the collective dipole moment.
内容記述タイプ Abstract
内容記述
内容記述 ファイル公開:2021-08-13
内容記述タイプ Other
出版者
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
DOI
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1021/acs.jpcb.0c05685
ISSN(print)
収録物識別子タイプ ISSN
収録物識別子 1520-6106
書誌情報 The Journal of Physical Chemistry B

巻 124, 号 32, p. 7027-7036, 発行日 2020-08-13
著者版フラグ
値 author
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