Monte Carlo simulation for solubilities of polycyclic aromatic hydrocarbons in supercritical carbon dioxide. Lennard-Jones potentials for supercritical carbon dioxide + polycyclic aromatic hydrocarbon systems from benzene to graphite

Yoshio Iwai, Yasuhiko Mori, Yasuhiko Arai

研究成果: ジャーナルへの寄稿学術誌査読

17 被引用数 (Scopus)

抄録

The Lennard-Jones potential parameters between carbon dioxide and benzene rings have been proposed. The solubilities of naphthalene, anthracene, phenanthrene and pyrene in supercritical carbon dioxide are calculated well by Monte Carlo simulation with the potential parameters. Furthermore, the interaction energy between carbon dioxide and graphite surface calculated by the potential parameters shows good agreement with that by the potential function based on the experimental adsorption data. (C) 2000 Elsevier Science B.V.

本文言語英語
ページ(範囲)33-40
ページ数8
ジャーナルFluid Phase Equilibria
167
1
DOI
出版ステータス出版済み - 1月 4 2000

!!!All Science Journal Classification (ASJC) codes

  • 化学工学一般
  • 物理学および天文学一般
  • 物理化学および理論化学

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