| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2017-09-21 |
| タイトル |
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|
タイトル |
Calculation of self-diffusion coefficients of the [BMIM][TFSA]/water system by molecular dynamics simulation |
| 言語 |
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|
言語 |
eng |
| 資源タイプ |
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|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
journal article |
| ID登録 |
|
|
ID登録 |
10.24517/00010868 |
|
ID登録タイプ |
JaLC |
| 著者 |
Higashi, Hidenori
Kumita, Mikiko
Seto, Takafumi
Otani, Yoshio
|
| 著者別表示 |
東, 秀憲
汲田, 幹夫
瀬戸, 章文
大谷, 吉生
|
| 書誌情報 |
Molecular Simulation
巻 43,
号 17,
p. 1430-1435,
発行日 2017-11-22
|
| ISSN |
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収録物識別子タイプ |
ISSN |
|
収録物識別子 |
0892-7022 |
| NCID |
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収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA10720271 |
| DOI |
|
|
関連タイプ |
isVersionOf |
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|
識別子タイプ |
DOI |
|
|
関連識別子 |
10.1080/08927022.2017.1319055 |
| 出版者 |
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出版者 |
Taylor and Francis Ltd. |
| 抄録 |
|
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内容記述タイプ |
Abstract |
|
内容記述 |
We performed a molecular dynamics simulation to calculate the self-diffusion coefficients of 1-Butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and water in a water–ionic liquid mixture. We then compared the simulated self-diffusion coefficients of cation, anion and water molecules with experimental data and with simulated data from the literature. Although the simulation overestimated the self-diffusion coefficients of ions, the simulated results qualitatively reproduced the enhancement of the self-diffusion coefficients of water as the water molar fraction increased. We also calculated the radial distribution functions to investigate the solution structure, i.e. the clustering of water molecules. The clustering of water in ionic liquid was found to play an important role in the enhancement of the diffusion of water molecules in the ionic liquid. © 2017 Informa UK Limited, trading as Taylor & Francis Group |
| 内容記述 |
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内容記述タイプ |
Other |
|
内容記述 |
Embargo Period 12 months |
| 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 |
SC-PR-HIGASHI-H-1430.pdf (471.9 kB)
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