Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide

Yoshio Iwai, Hidenori Higashi, Hirohisa Uchida, Yasuhiko Arai

研究成果: ジャーナルへの寄稿学術誌査読

59 被引用数 (Scopus)

抄録

NVT ensemble molecular dynamics simulation has been applied to calculate the diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide in the pressure range from 8 to 40 MPa under infinite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results showed good agreement with the experimental values, by using the intermolecular interaction parameters between unlike molecules which were determined by Monte Carlo simulation to give good representation for the solubilities of naphthalene and 2-naphthol in supercritical carbon dioxide.

本文言語英語
ページ(範囲)251-261
ページ数11
ジャーナルFluid Phase Equilibria
127
1-2
DOI
出版ステータス出版済み - 1月 15 1997

!!!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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