Monte Carlo Simulation for Supercritical Fluids + High-Boiling Compounds Systems

Morio Yamamoto, Yoshio Iwai

Research output: Contribution to journalArticle

Abstract

The Monte Carlo method has been applied to calculate the solubilities (gas-solid equilibria) of high-boiling compounds (aromatic compounds, higher alcohols, and higher fatty acids) in supercritical fluids. Supercritical fluids were treated as single site molecules, and high-boiling compounds were treated as multisite molecules. The solubilities of aromatic isomers in supercritical carbon dioxide can be quantitatively distinguished by a group contribution site model without any binary interaction parameters. The structures of supercritical carbon dioxide around aromatic isomers are found to be different because of the screen effect of the substituents. The radial distribution functions of supercritical fluids and mean-square end-to-end separations for chain molecules have been reported as fundamental knowledge of the microstructure of chain molecules in the supercritical fluid phase.

Original languageEnglish
Pages (from-to)243-250
Number of pages8
JournalReview of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu
Volume8
Issue number4
DOIs
Publication statusPublished - Jan 1 1998

Fingerprint

Supercritical fluids
supercritical fluids
boiling
Boiling liquids
Molecules
Carbon Dioxide
Isomers
carbon dioxide
molecules
screen effect
Carbon dioxide
isomers
solubility
simulation
Solubility
aromatic compounds
Aromatic compounds
fatty acids
Fatty acids
radial distribution

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Monte Carlo Simulation for Supercritical Fluids + High-Boiling Compounds Systems. / Yamamoto, Morio; Iwai, Yoshio.

In: Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu, Vol. 8, No. 4, 01.01.1998, p. 243-250.

Research output: Contribution to journalArticle

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