A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state

Muaz A. Selam, Ioannis Economou, Marcelo Castier

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The latest formulation of the SAFT-VR Mie equation of state (EoS) is extended to solutions of salts which are assumed to be strongly dissociating in water – through the addition of a Born term for accurate representation of the Gibbs energy of solvation, and a Debye-Hückel term for long-range, electrostatic interactions. Two adjustable parameters are assigned to each ionic species, the ion-solvent (here water) cross dispersion energy parameter and the ion segment diameter, which are optimized against experimental data for electrolyte solution densities and mean ionic activity coefficients. Model correlations for the activity coefficients and liquid densities, as well as predictions for vapor pressure and osmotic coefficients, show that the developed model performs accurately and, in many cases, is more accurate than other recent formulations for electrolyte solutions. Finally, a methodology for equation of state parameterization is presented to capture the non-monotonic temperature dependence of activity coefficient isotherms at low temperatures.

Original languageEnglish
Pages (from-to)47-63
Number of pages17
JournalFluid Phase Equilibria
Volume464
DOIs
Publication statusPublished - 25 May 2018

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virtual reality
Activity coefficients
Equations of state
Electrolytes
equations of state
electrolytes
Thermodynamics
thermodynamics
coefficients
Ions
Density of liquids
Water
Solvation
Gibbs free energy
Parameterization
Coulomb interactions
Vapor pressure
formulations
Isotherms
Salts

Keywords

  • Aqueous solution
  • Electrolyte
  • Equation of state
  • Mie potential
  • SAFT

ASJC Scopus subject areas

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

Cite this

A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state. / Selam, Muaz A.; Economou, Ioannis; Castier, Marcelo.

In: Fluid Phase Equilibria, Vol. 464, 25.05.2018, p. 47-63.

Research output: Contribution to journalArticle

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