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

H. Higashi, Y. Iwai, K. Miyazaki, Y. Arai

研究成果: ジャーナルへの寄稿学術誌査読

7 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)725-730
ページ数6
ジャーナルMolecular Simulation
31
10
DOI
出版ステータス出版済み - 8月 30 2005

!!!All Science Journal Classification (ASJC) codes

  • 化学一般
  • 情報システム
  • モデリングとシミュレーション
  • 化学工学一般
  • 材料科学一般
  • 凝縮系物理学

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