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Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory
http://hdl.handle.net/2237/27144
http://hdl.handle.net/2237/271443701d536-2df8-4fee-b3c8-dc019f92fc4e
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
1.4990408.pdf ファイル公開日:2018/06/28 (1.2 MB)
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| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2017-12-07 | |||||
| タイトル | ||||||
| タイトル | Analysis of shear viscosity and viscoelastic relaxation of liquid methanol based on molecular dynamics simulation and mode-coupling theory | |||||
| 言語 | en | |||||
| 著者 |
Yamaguchi, Tsuyoshi
× Yamaguchi, Tsuyoshi× Faraone, Antonio |
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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 | ||||||
| 権利情報 | Copyright 2017 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (Journal of Chemical Physics. v.146, n.24, 2017, p.244506) and may be found at (http://doi.org/10.1063/1.4990408). | |||||
| 言語 | en | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The role of the prepeak structure of liquid methanol in determining its shear viscosity was studied by means of molecular dynamics (MD) simulation and mode-coupling theory (MCT). The autocorrelation function of the shear stress and the intermediate scattering functions at both the prepeak and the main peak were calculated from the MD trajectories. Their comparison based on MCT suggests that the viscoelastic relaxation in the ps regime is affected by the slow structural dynamics at the prepeak. On the other hand, the MCT for molecular liquids based on the interaction-site model (site-site MCT) fails to describe the coupling between the prepeak dynamics and shear stress. The direct evaluation of the coupling between the two-body density and the shear stress reveals that the viscoelastic relaxation is actually affected by the prepeak dynamics, although the coupling is not captured by the site-site MCT. The site-site MCT works well for a model methanol without partial charges, suggesting that the failure of the site-site MCT originates from the existence of a hydrogen-bonding network structure. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| 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/10.1063/1.4990408 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| 書誌情報 |
en : Journal of Chemical Physics 巻 146, 号 24, p. 244506-244506, 発行日 2017-06-28 |
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| 著者版フラグ | ||||||
| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://doi.org/10.1063/1.4990408 | |||||
| 識別子タイプ | DOI | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/27144 | |||||
| 識別子タイプ | HDL | |||||
