Monte carlo calculation of solubilities of high-boiling component in supercritical carbon dioxide and solubility enhancements by entrainer.

• Iwai Yoshio

  Department of Chemical Engineering, Kyushu University

• Mori Yasuhiko

  Department of Chemical Engineering, Kyushu University

• Koga Yoshio

  Department of Chemical Engineering, Kyushu University

• Arai Yasuhiko

  Department of Chemical Engineering, Kyushu University

• Eya Hideyuki

  Department of Chemical Engineering, Fukuoka University

抄録

The restricted umbrella sampling method proposed by Shing and Gubbins was applied to calculate the solubilities of hexamethylbenzene and those of phenanthrene in supercritical carbon dioxide. It was also used to calculate solubility enhancements of phenanthrene by the addition of octane in supercritical carbon dioxide. The Lennard–Jones (12–6) potential was used as the intermolecular potential and the Lorentz–Berthelot mixing rule was adopted for unlike molecular pairs. The solubilities of phenanthrene and those of hexamethylbenzene in supercritical carbon dioxide were calculated quantitatively by introducing only a binary interaction parameter between unlike molecules. Furthermore, the entrainer effects calculated by the Monte Carlo simulation show good agreement with the experimental data.

収録刊行物

• JOURNAL OF CHEMICAL ENGINEERING OF JAPAN

  JOURNAL OF CHEMICAL ENGINEERING OF JAPAN 27 (3), 334-339, 1994

  公益社団法人 化学工学会

キーワード

• Phase Equilibrium
• High Pressure
• Monte Carlo Simulation
• Lennard–Jones Potential
• Supercritical Fluid Extraction
• Entrainer Effect

詳細情報

• CRID: 1390001204566215296
• NII論文ID: 10006959772
• NII書誌ID: AA00709658
• DOI: 10.1252/jcej.27.334
• COI: 1:CAS:528:DyaK2cXkvFejsr0%3D
• ISSN: 18811299
• ISSN: 00219592
• Web Site: http://www.jstage.jst.go.jp/article/jcej/27/3/27_3_334/_pdf
• 本文言語コード: en
• データソース種別:
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  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可