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 language | English |
|---|---|
| Pages (from-to) | 177-198 |
| Number of pages | 22 |
| Journal | Fluid Phase Equilibria |
| Volume | 412 |
| DOIs | |
| Publication status | Published - 2016 Mar 25 |
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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 journal › Article
}
TY - JOUR
T1 - Analysis and modeling of alkali halide aqueous solutions
AU - Kim, Sun Hyung
AU - Anantpinijwatna, Amata
AU - Kang, Jeong Won
AU - Gani, Rafiqul
PY - 2016/3/25
Y1 - 2016/3/25
N2 - 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.
AB - 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.
KW - Alkali halide
KW - Electrolytes
KW - Salt solubility
KW - UNIFAC
UR - http://www.scopus.com/inward/record.url?scp=84952940573&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84952940573&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2015.12.008
DO - 10.1016/j.fluid.2015.12.008
M3 - Article
AN - SCOPUS:84952940573
VL - 412
SP - 177
EP - 198
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -