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Molecular Level Origin of Ion Dynamics in Highly Concentrated Electrolytes
http://hdl.handle.net/10131/0002000232
http://hdl.handle.net/10131/0002000232f026568a-7612-41f8-8d5f-567f80ab0a77
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
Manuscript File_R2.pdf (4.1 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||||||||||||||
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| 公開日 | 2024-02-05 | |||||||||||||||||||||||
| タイトル | ||||||||||||||||||||||||
| タイトル | Molecular Level Origin of Ion Dynamics in Highly Concentrated Electrolytes | |||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
| 言語 | ||||||||||||||||||||||||
| 言語 | eng | |||||||||||||||||||||||
| キーワード | ||||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
| 主題Scheme | Other | |||||||||||||||||||||||
| 主題 | Chemical structure, Electrolytes, Ions, Molecular structure, Solvents | |||||||||||||||||||||||
| 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 | |||||||||||||||||||||||
| アクセス権 | ||||||||||||||||||||||||
| アクセス権 | embargoed access | |||||||||||||||||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_f1cf | |||||||||||||||||||||||
| 著者 |
Shigenobu, Keisuke
× Shigenobu, Keisuke
× Tsuzuki, Seiji
ORCID
0000-0001-8518-0300
× Philippi, Frederik
ORCID
0000-0002-0127-8923
× Sudoh, Taku
× Ugata, Yosuke
ORCID
0000-0002-8233-6725
× Dokko, Kaoru
ORCID
0000-0002-9622-4345
× Watanabe, Masayoshi
ORCID
0000-0003-4092-6150
× Ueno, Kazuhide
ORCID
0000-0002-4684-5717
× Shinoda, Wataru
ORCID
0000-0002-3388-9227
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| 抄録 | ||||||||||||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||||||||||||
| 内容記述 | Single-ion conducting liquid electrolytes are key to achieving rapid charge/discharge in Li secondary batteries. The Li+ transference (or transport) numbers are the defining properties of such electrolytes and have been discussed in the framework of concentrated solution theories. However, the connection between macroscopic transference and microscopic ion dynamics remains unclear. Molecular dynamics simulations were performed to obtain direct information regarding the microscopic behaviors in highly concentrated electrolytes, and the relationships between these behaviors and the transference number were determined under anion-blocking conditions. Various solvents with different donor numbers (DNs) were used along with a Li salt of the weakly Lewis basic bis(fluorosulfonyl)amide anion for electrolyte preparation. Favorable ordered Li+ structuring and a continuous Li+ conduction pathway were observed for the fluoroethylene carbonate-based electrolyte due to its low DN. The properties were less pronounced at higher DNs, e.g., for the dimethyl sulfoxide-based electrolyte. The τLi–solventlife/τdipolerelax ratio was introduced as a factor for ion dynamics, and the two mechanisms of ion transport were considered an exchange mechanism (τLi–solventlife/τdipolerelax < 1) and a vehicle mechanism (translational motion of solvated Li+) (τLi–solventlife/τdipolerelax ≥ 1). Vehicle-type transport was dominant with high DNs, while exchangeable transport was preferable at lower DNs. These findings should aid the further selection of solvents and Li salts to prepare single-ion conducting electrolytes. | |||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
| 書誌情報 |
en : The Journal of Physical Chemistry B 巻 127, 号 48, p. 10422-10433, ページ数 12, 発行日 2023-11-28 |
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| 収録物識別子タイプ | EISSN | |||||||||||||||||||||||
| 収録物識別子 | 15205207 | |||||||||||||||||||||||
| 書誌レコードID | ||||||||||||||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||||||||||||||
| 収録物識別子 | AA11114073 | |||||||||||||||||||||||
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| 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.3c05864 | |||||||||||||||||||||||
| 権利 | ||||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
| 権利情報Resource | https://pubs.acs.org/page/copyright/journals/posting_policies.html | |||||||||||||||||||||||
| 権利情報 | This document is the Accepted Manuscript version of a Published Work that appeared in final form in J. Phys. Chem. B, copyright © 2023 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-XQEE2QAPUEDAGBWNIEPT . | |||||||||||||||||||||||
| 著者版フラグ | ||||||||||||||||||||||||
| 出版タイプ | AM | |||||||||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||||||||||||||
| 出版者 | ||||||||||||||||||||||||
| 出版者 | American Chemical Society (ACS) | |||||||||||||||||||||||
| 言語 | en | |||||||||||||||||||||||
