Monte Carlo simulation of n-paraffins and higher alcohols in supercritical carbon dioxide

Yoshio Iwai, Y. Koga, Y. Arai

Research output: Contribution to journalArticle

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Abstract

Monte Carlo simulation has been applied to calculate the static properties of n-paraffins; octacosane (C28H58) and triacontane (C30H62) and higher alcohols; cetyl alcohol (C16H33OH), stearyl alcohol (C18H37OH) and arachidyl alcohol (C20H41OH) in supercritical carbon dioxide at 308.2 K. Carbon dioxide was treated as single site molecule for simplification, while chain molecules (n-paraffins and higher alcohols) were approximated as many sites molecules. The residual chemical potential was calculated by the isothermal-isobaric Kirkwood method. It was shown that the solubilities (solid-gas equilibria) of n-paraffins and higher alcohols in supercritical carbon dioxide can be calculated quantitatively by introducing only one intermolecular parameter between unlike sites. The calculated results of mean-square end-to-end separations of n-paraffins increases with the pressure both in supercritical carbon dioxide and in supercritical ethane. The mean-square end-to-end separations of n-paraffins in supercritical carbon dioxide are shorter than those in supercritical ethane. Furthermore, the first peaks of the radial distribution functions of carbon dioxide for n-paraffins are lower than those of ethane for n-paraffins. These facts mean that supercritical carbon dioxide acts to n-paraffins as a poor solvent compared with supercritical ethane. The radial distribution functions of carbon dioxide for higher alcohols imply that carbon dioxide tends to cluster around hydroxyl group.

Original languageEnglish
Pages (from-to)267-274
Number of pages8
JournalFluid Phase Equilibria
Volume116
Issue number1-2
Publication statusPublished - Mar 15 1996

Fingerprint

paraffins
Carbon Dioxide
Paraffin
Paraffins
carbon dioxide
Carbon dioxide
alcohols
Alcohols
Ethane
ethane
simulation
radial distribution
Molecules
Distribution functions
distribution functions
Monte Carlo simulation
molecules
Chemical potential
simplification
Hydroxyl Radical

All Science Journal Classification (ASJC) codes

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

Cite this

Monte Carlo simulation of n-paraffins and higher alcohols in supercritical carbon dioxide. / Iwai, Yoshio; Koga, Y.; Arai, Y.

In: Fluid Phase Equilibria, Vol. 116, No. 1-2, 15.03.1996, p. 267-274.

Research output: Contribution to journalArticle

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