Analysis and modeling of alkali halide aqueous solutions

Sun Hyung Kim, Amata Anantpinijwatna, Jeong Won Kang, Rafiqul Gani

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A new model is proposed for correlation and prediction of thermodynamic properties of electrolyte solutions. In the proposed model, terms of a second virial coefficient-type and of a KT-UNIFAC model are used to account for a contribution of binary interactions between ion and ion, and water and ion, respectively, with a Debye-Hückel term for electrostatic interactions. In a second approach of the model, additional parameters for interactions of ion pairs in the KT-UNIFAC are introduced as a correction to get better agreement with data. Structural parameters of ions used in the framework of UNIFAC or UNIQUAC are newly estimated using ionic radii for physically correct representation of the combinatorial part. Including temperature-dependent coefficients in the interaction parameters, significant improvements in accuracy are achieved for a wide range of temperatures. This work is focused on calculations for various electrolyte properties of alkali halide aqueous solutions such as mean ionic activity coefficients, osmotic coefficients, and salt solubilities. The model covers highly nonideal electrolyte systems such as lithium chloride, lithium bromide and lithium iodide, that is, systems that are very soluble in water, for example, up to more than 30 mol kg-1. Phase behaviors for the systems are analyzed at concentrations of salt up to the solubility in water at temperatures between 273 and 373 K by comparing calculated results with available experimental data and available models.

Original languageEnglish
Pages (from-to)177-198
Number of pages22
JournalFluid Phase Equilibria
Volume412
DOIs
Publication statusPublished - 2016 Mar 25

Fingerprint

Alkali halides
alkali halides
aqueous solutions
Ions
Electrolytes
Lithium
electrolytes
ions
Water
coefficients
solubility
Solubility
Salts
lithium
interactions
water
salts
Lithium Chloride
lithium chlorides
Activity coefficients

Keywords

  • Alkali halide
  • Electrolytes
  • Salt solubility
  • UNIFAC

ASJC Scopus subject areas

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

Cite this

Analysis and modeling of alkali halide aqueous solutions. / Kim, Sun Hyung; Anantpinijwatna, Amata; Kang, Jeong Won; Gani, Rafiqul.

In: Fluid Phase Equilibria, Vol. 412, 25.03.2016, p. 177-198.

Research output: Contribution to journalArticle

Kim, Sun Hyung ; Anantpinijwatna, Amata ; Kang, Jeong Won ; Gani, Rafiqul. / Analysis and modeling of alkali halide aqueous solutions. In: Fluid Phase Equilibria. 2016 ; Vol. 412. pp. 177-198.
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