Effects of the co-solvent energy parameter and dipolar strength on solute residual chemical potential

H. Yuan, G. T. Gao, X. C. Zeng

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We investigate the effects of size and energy parameters and dipole moment of co-solvent molecules on the solute residual chemical potential in infinitely dilute supercritical fluids. To determine the chemical potential, an NPT test-particle computer simulation method is employed. Both polar and nonpolar co-solvent are considered. The results show that the Lennard-Jones (LJ) energy parameter of the co-solvent greatly affects the solubility of the solute whereas the size parameter does not. For the system containing polar co-solvent and polar solute, we find that a larger co-solvent dipole moment enhances the solute solubility. By comparing the solute chemical potential reduction due to the long range dipole-dipole interaction with that due to the short range LJ interaction, we also find that the local molecular interaction dominates the value of the solute residual chemical potential.

Original languageEnglish (US)
Pages (from-to)61-68
Number of pages8
JournalFluid Phase Equilibria
Volume138
Issue number1-2
StatePublished - Nov 1 1997

Fingerprint

Chemical potential
solutes
Dipole moment
Solubility
energy
dipole moments
solubility
Supercritical fluids
Molecular interactions
dipoles
supercritical fluids
molecular interactions
computerized simulation
Molecules
interactions
moments
Computer simulation
molecules

Keywords

  • Co-solvent effects
  • Lennard-Jones model
  • Solute residual chemical potential
  • Supercritical fluid

ASJC Scopus subject areas

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

Cite this

Effects of the co-solvent energy parameter and dipolar strength on solute residual chemical potential. / Yuan, H.; Gao, G. T.; Zeng, X. C.

In: Fluid Phase Equilibria, Vol. 138, No. 1-2, 01.11.1997, p. 61-68.

Research output: Contribution to journalArticle

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AB - We investigate the effects of size and energy parameters and dipole moment of co-solvent molecules on the solute residual chemical potential in infinitely dilute supercritical fluids. To determine the chemical potential, an NPT test-particle computer simulation method is employed. Both polar and nonpolar co-solvent are considered. The results show that the Lennard-Jones (LJ) energy parameter of the co-solvent greatly affects the solubility of the solute whereas the size parameter does not. For the system containing polar co-solvent and polar solute, we find that a larger co-solvent dipole moment enhances the solute solubility. By comparing the solute chemical potential reduction due to the long range dipole-dipole interaction with that due to the short range LJ interaction, we also find that the local molecular interaction dominates the value of the solute residual chemical potential.

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