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

Yoshio Iwai, Hidenori Higashi, Hirohisa Uchida, Yasuhiko Arai

Research output: Contribution to journalArticle

42 Citations (Scopus)

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

Fingerprint

Naphthol
Naphthalene
naphthalene
Carbon Dioxide
Molecular dynamics
carbon dioxide
Carbon dioxide
diffusion coefficient
molecular dynamics
Computer simulation
Dilution
dilution
solubility
simulation
Solubility
Molecules
molecules
interactions
2-naphthol
Monte Carlo simulation

All Science Journal Classification (ASJC) codes

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

Cite this

Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide. / Iwai, Yoshio; Higashi, Hidenori; Uchida, Hirohisa; Arai, Yasuhiko.

In: Fluid Phase Equilibria, Vol. 127, No. 1-2, 15.01.1997, p. 251-261.

Research output: Contribution to journalArticle

Iwai, Yoshio ; Higashi, Hidenori ; Uchida, Hirohisa ; Arai, Yasuhiko. / Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide. In: Fluid Phase Equilibria. 1997 ; Vol. 127, No. 1-2. pp. 251-261.
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