Abstract
Monte Carlo simulation has been applied to calculate the static properties such as solubilities and spatial structures of the fatty acids palmitic acid (C15H31COOH) and stearic acid (C17H35COOH), and of the higher alcohol stearyl alcohol (C18H37OH) in supercritical carbon dioxide with octane at 308.2 K. Carbon dioxide and octane were treated as single-site molecules for simplification, while the chain molecules (fatty acids and higher alcohol) were approximated as many-site molecules. The residual chemical potentials of the chain molecules in supercritical carbon dioxide with octane were calculated by the isothermal-isobaric Kirkwood method. It was shown that the solubilities (solid-gas equilibria) of fatty acids and higher alcohol in supercritical carbon dioxide with octane as a cosolvent can be calculated quantitatively by introducing an inter-site interaction parameter between unlike pair sites. Further, the mean-square end-to-end separations and the radial distribution functions of carbon dioxide and octane for chain molecules are reported as fundamental knowledge of the microstructure of chain molecules in the supercritical fluid phase.
| Original language | English |
|---|---|
| Pages (from-to) | 83-96 |
| Number of pages | 14 |
| Journal | Fluid Phase Equilibria |
| Volume | 131 |
| Issue number | 1-2 |
| Publication status | Published - May 15 1997 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Monte Carlo simulation for solubility and spatial structure of fatty acid and higher alcohol in supercritical carbon dioxide with octane. / Koga, Y.; Iwai, Yoshio; Yamamoto, M.; Arai, Y.
In: Fluid Phase Equilibria, Vol. 131, No. 1-2, 15.05.1997, p. 83-96.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Monte Carlo simulation for solubility and spatial structure of fatty acid and higher alcohol in supercritical carbon dioxide with octane
AU - Koga, Y.
AU - Iwai, Yoshio
AU - Yamamoto, M.
AU - Arai, Y.
PY - 1997/5/15
Y1 - 1997/5/15
N2 - Monte Carlo simulation has been applied to calculate the static properties such as solubilities and spatial structures of the fatty acids palmitic acid (C15H31COOH) and stearic acid (C17H35COOH), and of the higher alcohol stearyl alcohol (C18H37OH) in supercritical carbon dioxide with octane at 308.2 K. Carbon dioxide and octane were treated as single-site molecules for simplification, while the chain molecules (fatty acids and higher alcohol) were approximated as many-site molecules. The residual chemical potentials of the chain molecules in supercritical carbon dioxide with octane were calculated by the isothermal-isobaric Kirkwood method. It was shown that the solubilities (solid-gas equilibria) of fatty acids and higher alcohol in supercritical carbon dioxide with octane as a cosolvent can be calculated quantitatively by introducing an inter-site interaction parameter between unlike pair sites. Further, the mean-square end-to-end separations and the radial distribution functions of carbon dioxide and octane for chain molecules are reported as fundamental knowledge of the microstructure of chain molecules in the supercritical fluid phase.
AB - Monte Carlo simulation has been applied to calculate the static properties such as solubilities and spatial structures of the fatty acids palmitic acid (C15H31COOH) and stearic acid (C17H35COOH), and of the higher alcohol stearyl alcohol (C18H37OH) in supercritical carbon dioxide with octane at 308.2 K. Carbon dioxide and octane were treated as single-site molecules for simplification, while the chain molecules (fatty acids and higher alcohol) were approximated as many-site molecules. The residual chemical potentials of the chain molecules in supercritical carbon dioxide with octane were calculated by the isothermal-isobaric Kirkwood method. It was shown that the solubilities (solid-gas equilibria) of fatty acids and higher alcohol in supercritical carbon dioxide with octane as a cosolvent can be calculated quantitatively by introducing an inter-site interaction parameter between unlike pair sites. Further, the mean-square end-to-end separations and the radial distribution functions of carbon dioxide and octane for chain molecules are reported as fundamental knowledge of the microstructure of chain molecules in the supercritical fluid phase.
UR - http://www.scopus.com/inward/record.url?scp=0031147761&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0031147761&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0031147761
VL - 131
SP - 83
EP - 96
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
IS - 1-2
ER -