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Coupling between Structural and Dielectric Relaxations of Methanol and Ethanol Studied by Molecular Dynamics Simulation
http://hdl.handle.net/2237/00033224
http://hdl.handle.net/2237/000332244f7811a6-1320-48c6-af30-6b5696fc4c24
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
jp-2020-056857_R1 (749.4 kB)
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| 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 | |||||
| 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-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 | ||||||
| 内容記述タイプ | Abstract | |||||
| 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. | |||||
| 言語 | en | |||||
| 内容記述 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | ファイル公開：2021-08-13 | |||||
| 言語 | ja | |||||
| 出版者 | ||||||
| 出版者 | ACS Publications | |||||
| 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 | |||||
| DOI | ||||||
| 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.0c05685 | |||||
| ISSN（print） | ||||||
| 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 124, 号 32, p. 7027-7036, 発行日 2020-08-13 |
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| 著者版フラグ | ||||||
| 値 | author | |||||
