Can existing models qualitatively describe the mixing behavior of acetone with water?

P. Jedlovszky, Abdenacer Idrissi, G. Jancsó

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The Helmholtz free energy of neat water, neat acetone, and acetone-water mixtures of various compositions covering the acetone mole fraction range of 0.02-0.26 is calculated at 300 K by computer simulation using the method of thermodynamic integration. In the calculations the mixtures of Kirkwood-Buff force field (KBFF) acetone with both TIP4P and SPC/E water are considered. The Helmholtz free energy of mixing calculated from the free energy difference of the mixture and of the two neat phases is found to be positive at each composition considered, indicating that the studied systems are thermodynamically unstable. The range of immiscibility is estimated to extend from the acetone mole fraction value below 0.01 to about 0.28 for both model pairs. Since a previous investigation [A. Perera and F. Sokolić, J. Chem. Phys. 121, 11272 (2004)] showed that, with the exception of SPC/E water and KBFF acetone, acetone-water model pairs exhibit demixing behavior, the present result points out that currently no existing acetone model can qualitatively reproduce the phase behavior of acetone-water mixtures, i.e., the well known experimental fact that acetone is miscible with water in any proportion.

Original languageEnglish
Article number124516
JournalThe Journal of Chemical Physics
Volume130
Issue number12
DOIs
Publication statusPublished - 2009

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Acetone
acetone
Water
water
Free energy
free energy
field theory (physics)
Phase behavior
Chemical analysis
proportion
coverings
solubility
Solubility
computerized simulation
Thermodynamics
thermodynamics
Computer simulation

ASJC Scopus subject areas

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

Cite this

Can existing models qualitatively describe the mixing behavior of acetone with water? / Jedlovszky, P.; Idrissi, Abdenacer; Jancsó, G.

In: The Journal of Chemical Physics, Vol. 130, No. 12, 124516, 2009.

Research output: Contribution to journalArticle

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