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Density functional theory of electrolyte solutions in slit-like nanopores II. Applications to forces and ion exchange
https://orcid.org/0000-0002-9629-2196
AbstractAn extended reference fluid density approach/weighted correlation approximation (RFD/WCA) of density functional theory (DFT) for size-asymmetric electrolytes presented in part I is applied to calculate the forces and the ion exchange for Ca- and Na-montmorillonite systems in equilibrium with salt solutions. Our modeling shows that the DFT calculations are in excellent agreement with Monte Carlo simulations and experimental results. The results indicate that the ion size plays an important role in force-distance relation. Due to the excluded volume effect, the osmotic pressure curve predicted by DFT is shifted towards larger separation distances with increasing the diameter of counterions. Additionally, the interaction can be switched from attraction to repulsion with increasing diameter of counterions from standard to hydrated ionic size. Furthermore, the quantitative characterization of the exchange of calcium for sodium at room temperature on Wyoming bentonite is investigated with the DFT modeling in aqueous solutions at pH7.0. It is found that a significant variation of the selectivity coefficient could be observed with the surface charge density, ionic diameter and interlayer separations. This implies that ion selectivity in compacted bentonite differs from that in dilute smectite dispersions.
HighlightsThe DFT approach with the primitive model is applied to calculate colloidal forces and ion exchange equilibrium.The selectivity coefficient is predicted by our DFT modeling with Gaines-Thomas convention.The DFT calculations agree well with Monte Carlo simulations and experimental results.
Density functional theory of electrolyte solutions in slit-like nanopores II. Applications to forces and ion exchange
https://orcid.org/0000-0002-9629-2196
AbstractAn extended reference fluid density approach/weighted correlation approximation (RFD/WCA) of density functional theory (DFT) for size-asymmetric electrolytes presented in part I is applied to calculate the forces and the ion exchange for Ca- and Na-montmorillonite systems in equilibrium with salt solutions. Our modeling shows that the DFT calculations are in excellent agreement with Monte Carlo simulations and experimental results. The results indicate that the ion size plays an important role in force-distance relation. Due to the excluded volume effect, the osmotic pressure curve predicted by DFT is shifted towards larger separation distances with increasing the diameter of counterions. Additionally, the interaction can be switched from attraction to repulsion with increasing diameter of counterions from standard to hydrated ionic size. Furthermore, the quantitative characterization of the exchange of calcium for sodium at room temperature on Wyoming bentonite is investigated with the DFT modeling in aqueous solutions at pH7.0. It is found that a significant variation of the selectivity coefficient could be observed with the surface charge density, ionic diameter and interlayer separations. This implies that ion selectivity in compacted bentonite differs from that in dilute smectite dispersions.
HighlightsThe DFT approach with the primitive model is applied to calculate colloidal forces and ion exchange equilibrium.The selectivity coefficient is predicted by our DFT modeling with Gaines-Thomas convention.The DFT calculations agree well with Monte Carlo simulations and experimental results.
Density functional theory of electrolyte solutions in slit-like nanopores II. Applications to forces and ion exchange
https://orcid.org/0000-0002-9629-2196
AbstractAn extended reference fluid density approach/weighted correlation approximation (RFD/WCA) of density functional theory (DFT) for size-asymmetric electrolytes presented in part I is applied to calculate the forces and the ion exchange for Ca- and Na-montmorillonite systems in equilibrium with salt solutions. Our modeling shows that the DFT calculations are in excellent agreement with Monte Carlo simulations and experimental results. The results indicate that the ion size plays an important role in force-distance relation. Due to the excluded volume effect, the osmotic pressure curve predicted by DFT is shifted towards larger separation distances with increasing the diameter of counterions. Additionally, the interaction can be switched from attraction to repulsion with increasing diameter of counterions from standard to hydrated ionic size. Furthermore, the quantitative characterization of the exchange of calcium for sodium at room temperature on Wyoming bentonite is investigated with the DFT modeling in aqueous solutions at pH7.0. It is found that a significant variation of the selectivity coefficient could be observed with the surface charge density, ionic diameter and interlayer separations. This implies that ion selectivity in compacted bentonite differs from that in dilute smectite dispersions.
HighlightsThe DFT approach with the primitive model is applied to calculate colloidal forces and ion exchange equilibrium.The selectivity coefficient is predicted by our DFT modeling with Gaines-Thomas convention.The DFT calculations agree well with Monte Carlo simulations and experimental results.
Density functional theory of electrolyte solutions in slit-like nanopores II. Applications to forces and ion exchange
Yang, Guomin (author) / Neretnieks, Ivars (author) / Moreno, Luis (author) / Wold, Susanna (author)
Applied Clay Science ; 132-133 ; 561-570
2016-08-03
10 pages
Article (Journal)
Electronic Resource
English