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Density functional theory of electrolyte solutions in slit-like nanopores I. The RFD/WCA approach extended to non-restricted primitive model
https://orcid.org/0000-0002-9629-2196
AbstractAn extended reference fluid density approach/weighted correlation approximation (RFD/WCA) of density functional theory (DFT) is tested for the description of the non-restricted primitive model of electrolyte solutions in slit-like nanopores. The RFD/WCA approach of modeling size-asymmetric ions is validated by reproducing the density and electrostatic potential profiles of planar electrical double layer systems in the presence of mixtures of mono- and multivalent ions. The results from the DFT agree quite well with Monte Carlo simulations and satisfy the contact density sum rules of ionic fluid under a wide range of conditions. These findings suggest that a generic RFD/WCA approach can be formulated within the framework of the restricted and non-restricted primitive model to further investigate the swelling and ion exchange of clay minerals.
HighlightsAn extension of the RFD/WCA approach is proposed for the non-restricted primitive model.The MSA solutions with small modifications are used to evaluate PDCF for size-asymmetry electrolytes.The modified DFT approach can not only reproduce the structural properties but also satisfy the thermodynamic self-consistency.
Density functional theory of electrolyte solutions in slit-like nanopores I. The RFD/WCA approach extended to non-restricted primitive model
https://orcid.org/0000-0002-9629-2196
AbstractAn extended reference fluid density approach/weighted correlation approximation (RFD/WCA) of density functional theory (DFT) is tested for the description of the non-restricted primitive model of electrolyte solutions in slit-like nanopores. The RFD/WCA approach of modeling size-asymmetric ions is validated by reproducing the density and electrostatic potential profiles of planar electrical double layer systems in the presence of mixtures of mono- and multivalent ions. The results from the DFT agree quite well with Monte Carlo simulations and satisfy the contact density sum rules of ionic fluid under a wide range of conditions. These findings suggest that a generic RFD/WCA approach can be formulated within the framework of the restricted and non-restricted primitive model to further investigate the swelling and ion exchange of clay minerals.
HighlightsAn extension of the RFD/WCA approach is proposed for the non-restricted primitive model.The MSA solutions with small modifications are used to evaluate PDCF for size-asymmetry electrolytes.The modified DFT approach can not only reproduce the structural properties but also satisfy the thermodynamic self-consistency.
Density functional theory of electrolyte solutions in slit-like nanopores I. The RFD/WCA approach extended to non-restricted primitive model
https://orcid.org/0000-0002-9629-2196
AbstractAn extended reference fluid density approach/weighted correlation approximation (RFD/WCA) of density functional theory (DFT) is tested for the description of the non-restricted primitive model of electrolyte solutions in slit-like nanopores. The RFD/WCA approach of modeling size-asymmetric ions is validated by reproducing the density and electrostatic potential profiles of planar electrical double layer systems in the presence of mixtures of mono- and multivalent ions. The results from the DFT agree quite well with Monte Carlo simulations and satisfy the contact density sum rules of ionic fluid under a wide range of conditions. These findings suggest that a generic RFD/WCA approach can be formulated within the framework of the restricted and non-restricted primitive model to further investigate the swelling and ion exchange of clay minerals.
HighlightsAn extension of the RFD/WCA approach is proposed for the non-restricted primitive model.The MSA solutions with small modifications are used to evaluate PDCF for size-asymmetry electrolytes.The modified DFT approach can not only reproduce the structural properties but also satisfy the thermodynamic self-consistency.
Density functional theory of electrolyte solutions in slit-like nanopores I. The RFD/WCA approach extended to non-restricted primitive model
Yang, Guomin (Autor:in) / Neretnieks, Ivars (Autor:in) / Moreno, Luis (Autor:in) / Wold, Susanna (Autor:in)
Applied Clay Science ; 135 ; 526-531
22.09.2016
6 pages
Aufsatz (Zeitschrift)
Elektronische Ressource
Englisch