Modeling of mixing acetone and water: How can their full miscibility be reproduced in computer simulations?

Anita Pinke, P. Jedlovszky

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The free energy of mixing of acetone and water is calculated at 298 K by means of thermodynamic integration considering combinations of three acetone and six water potentials. The Anisotropic United Atom 4 (AUA4) and Transferable Potential for phase Equilibria (TraPPE) models of acetone are found not to be miscible with any of the six water models considered, although the free energy cost of the mixing of any of these model pairs is very small, being below the mean kinetic energy of the molecules along one degree of freedom of 0.5RT. On the other hand, the combination of the Pereyra, Asar, and Carignano (PAC) acetone and TIP5P-E water models turns out to be indeed fully miscible, and it is able to reproduce the change of the energy, entropy, and Helmholtz free energy of mixing of the two neat components very accurately (i.e., within 0.8 kJ/mol, 2.5 J/(mol K), and 0.3 kJ/mol, respectively) in the entire composition range. The obtained results also suggest that the PAC model of acetone is likely to be fully miscible with other water models, at least with SPC and TIP4P, as well.

Original languageEnglish
Pages (from-to)5977-5984
Number of pages8
JournalJournal of Physical Chemistry B
Volume116
Issue number20
DOIs
Publication statusPublished - Mar 24 2012

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Acetone
acetone
solubility
Solubility
computerized simulation
Water
Computer simulation
water
Free energy
free energy
Degrees of freedom (mechanics)
Kinetic energy
Phase equilibria
Entropy
degrees of freedom
kinetic energy
Thermodynamics
entropy
costs
Atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Modeling of mixing acetone and water : How can their full miscibility be reproduced in computer simulations? / Pinke, Anita; Jedlovszky, P.

In: Journal of Physical Chemistry B, Vol. 116, No. 20, 24.03.2012, p. 5977-5984.

Research output: Contribution to journalArticle

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