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

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)33-40
Number of pages8
JournalFluid Phase Equilibria
Volume167
Issue number1
DOIs
Publication statusPublished - Jan 4 2000

Fingerprint

Lennard-Jones potential
Graphite
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
Benzene
Carbon Dioxide
carbon dioxide
Carbon dioxide
solubility
Solubility
graphite
benzene
phenanthrene
simulation
Anthracene
Pyrene
pyrenes
Naphthalene
anthracene

All Science Journal Classification (ASJC) codes

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

Cite this

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AU - Mori, Yasuhiko

AU - Arai, Yasuhiko

PY - 2000/1/4

Y1 - 2000/1/4

N2 - 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.

AB - 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.

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