Monte Carlo simulation of solubilities of aromatic compounds in supercritical carbon dioxide by a group contribution site model

Yoshio Iwai, Hirohisa Uchida, Yoshio Koga, Yasuhiko Arai, Yasuhiko Mori

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Abstract

The Monte Carlo method was applied to calculate the solubilities of phenol, xylenol isomers, naphthol isomers, and dimethylnaphthalene isomers in supercritical carbon dioxide. These systems are binary mixtures under gas-solid equilibrium conditions. Carbon dioxide was treated as a single-site molecule, and aromatic compounds were treated as multisite molecules. For the aromatic compounds, a benzene ring, a methyl group, and a hydroxyl group were adopted as sites (groups). The Lennard-Jones (12-6) potential was used as the site-site potential, and the Lorentz-Berthelot mixing rules were adopted for unlike pair sites. A modified test particle method was adopted to calculate the residual chemical potentials of aromatic compounds in supercritical carbon dioxide based on the canonical (NVT) ensemble. The calculated solubilities were in good agreement with the experimental data by using common potential parameters determined. The solubilities of isomers can be quantitatively distinguished by the group contribution site model without any binary interaction parameters. Moreover, the microscopic structures of supercritical carbon dioxide around aromatic isomers were studied. The structures of supercritical carbon dioxide around aromatic isomers were found to be different because of the screen effect of substituents.

Original languageEnglish
Pages (from-to)3782-3787
Number of pages6
JournalIndustrial and Engineering Chemistry Research
Volume35
Issue number10
DOIs
Publication statusPublished - Jan 1 1996

Fingerprint

Aromatic compounds
Carbon Dioxide
Isomers
Carbon dioxide
Solubility
Naphthols
Naphthol
Molecules
Chemical potential
Binary mixtures
Phenol
Benzene
Hydroxyl Radical
Phenols
Monte Carlo simulation
Monte Carlo methods
Gases

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

Cite this

Monte Carlo simulation of solubilities of aromatic compounds in supercritical carbon dioxide by a group contribution site model. / Iwai, Yoshio; Uchida, Hirohisa; Koga, Yoshio; Arai, Yasuhiko; Mori, Yasuhiko.

In: Industrial and Engineering Chemistry Research, Vol. 35, No. 10, 01.01.1996, p. 3782-3787.

Research output: Contribution to journalArticle

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