Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide

Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide

フォーマット:

論文

責任表示:

Higashi, Hidenori ; Iwai, Yoshio ; Miyazaki, Kaoru ; Arai, Yasuhiko

言語:

英語

出版情報:

Taylor & Francis, 2005-08-30

著者名:

掲載情報:

Molecular Simulation

ISSN:

0892-7022

巻:

31

開始ページ:

725

終了ページ:

730

バージョン:

author

概要:

金沢大学大学院自然科学研究科生産プロセス<br />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 di … oxide 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. 続きを見る

URL:

http://hdl.handle.net/2297/6629

タイトル・著者・出版者が同じ資料

詳細

主題:	Fluorination effect; Interaction; Molecular simulation; Supercritical carbon dioxide; Trifluorobenzoic acid
受理日:	2005-08-30

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