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Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide
http://hdl.handle.net/2297/6629
http://hdl.handle.net/2297/6629344cf1be-06bf-477a-8fbf-0ce609112efb
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
TE-PR-HIGASHI-H-725.pdf (78.1 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide | |||||
| 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 | |||||
| 著者 |
Higashi, Hidenori
× Higashi, Hidenori× Iwai, Yoshio× Miyazaki, Kaoru× Arai, Yasuhiko |
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| 提供者所属 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 金沢大学大学院自然科学研究科生産プロセス | |||||
| 書誌情報 |
Molecular Simulation 巻 31, 号 10, p. 725-730, 発行日 2005-08-30 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0892-7022 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1080/08927020500183299 | |||||
| 出版者 | ||||||
| 出版者 | Taylor & Francis | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | A molecular dynamics (MD) simulation was applied to carbon dioxide + trifluoromethylbenzoic acid isomer and carbon dioxide + methylbenzoic acid isomer systems to investigate the interactions between carbon dioxide and the solutes. The pair correlation functions between the carbon dioxide and trifluoromethyl group or methyl group in the solutes were calculated to study the fluorination effect of solvation. As a result, it was found that the interactions between carbon dioxide and trifluoromethyl group in trifluoromethylbenzoic acid isomers were stronger than those between carbon dioxide and the methyl group in methylbenzoic acid isomers. The simulation results had the same tendency as the experimental solubility enhancements and coincided with the trend of the interaction parameters of the Peng-Robinson equation of state that were determined from the solubility data. © 2005 Taylor & Francis Group Ltd. | |||||
| 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 | |||||
