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Mode-coupling theoretical analysis of transport and relaxation properties of liquid dimethylimidazolium chloride
http://hdl.handle.net/2237/14157
http://hdl.handle.net/2237/14157dbb42f41-3f66-4360-aa08-a4bf91a751c9
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_11_114502.pdf (560.9 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2010-09-16 | |||||
| タイトル | ||||||
| タイトル | Mode-coupling theoretical analysis of transport and relaxation properties of liquid dimethylimidazolium chloride | |||||
| 言語 | en | |||||
| 著者 |
Yamaguchi, T.
× Yamaguchi, T.× Koda, S. |
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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 | Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The mode-coupling theory for molecular liquids based on the interaction-site model is applied to a representative molecular ionic liquid, dimethylimidazolium chloride, and dynamic properties such as shear viscosity, self-diffusion coefficients, reorientational relaxation time, electric conductivity, and dielectric relaxation spectrum are analyzed. Molecular dynamics (MD) simulation is also performed on the same system for comparison. The theory captures the characteristics of the dynamics of the ionic liquid qualitatively, although theoretical relaxation times are several times larger than those from the MD simulation. Large relaxations are found in the 100 MHz region in the dispersion of the shear viscosity and the dielectric relaxation, in harmony with various experiments. The relaxations of the self-diffusion coefficients are also found in the same frequency region. The dielectric relaxation spectrum is divided into the contributions of the translational and reorientational modes, and it is demonstrated that the relaxation in the 100 MHz region mainly stems from the translational modes. The zero-frequency electric conductivity is close to the value predicted by the Nernst–Einstein equation in both MD simulation and theoretical calculation. However, the frequency dependence of the electric conductivity is different from those of self-diffusion coefficients in that the former is smaller than the latter in the gigahertz-terahertz region, which is compensated by the smaller dispersion of the former in the 100 MHz region. The analysis of the theoretical calculation shows that the difference in their frequency dependence is due to the different contribution of the short- and long-range liquid structures. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| 言語 | en | |||||
| 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 | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1063/1.3354117 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| 書誌情報 |
en : THE JOURNAL OF CHEMICAL PHYSICS 巻 132, 号 11, p. 114502-114502, 発行日 2010-03 |
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| フォーマット | ||||||
| 値 | application/pdf | |||||
| 著者版フラグ | ||||||
| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/14157 | |||||
| 識別子タイプ | HDL | |||||
| URI | ||||||
| 識別子 | http://dx.doi.org/10.1063/1.3354117 | |||||
| 識別子タイプ | DOI | |||||
