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

Yoshio Iwai, Hidenori Higashi, Hirohisa Uchida, Yasuhiko Arai

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Abstract

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.

Original languageEnglish
Pages (from-to)251-261
Number of pages11
JournalFluid Phase Equilibria
Volume127
Issue number1-2
Publication statusPublished - Jan 15 1997

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All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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