Application of Replica Ornstein-Zernike equations in studies of the adsorption of electrolyte mixtures in disordered matrices of charged particles

Luksic,; Trefalt, Gregor; Hribar-Lee,

doi:10.5488/cmp.12.4.717

Cited by 4 publications

(4 citation statements)

References 19 publications

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“…The HNC closure was used when eqs – were solved, i.e. where t ( αβ ) = h ( αβ ) – c ( αβ ) . For the ion–ion correlation terms, a renormalization of the total and direct correlation function into a short and long-ranged terms is required and was described elsewhere. − …”

Section: Replica Ornstein–zernike Theorymentioning

confidence: 99%

Replica Ornstein–Zernike Theory Applied for Studying the Equilibrium Distribution of Electrolytes across Model Membranes

Hribar-Lee

Lukšič

2018

J. Phys. Chem. B

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By means of replica Ornstein-Zernike theory (supplemented in a few cases by Monte Carlo simulations) we examined the distribution of an annealed primitive model +1:-1 electrolyte in a mixture with uncharged hard spheres, or another model +1:-1 or +2:-1 electrolyte inside and outside the quenched vesicles, decorated by a model membrane, and across the membrane phase. We explored the influence of the size and charge of the annealed fluid on the partition equilibrium, as well as the effect of the vesicle size and membrane interaction parameters (repulsive barrier height, attractive depth, and membrane width). A hydrophobic cation, present in the mixture with NaCl, slightly enhanced the concentration of sodium ions inside the model vesicle, compared to pure NaCl solution. The replica theory was in good agreement with computer simulations and as such adequate for studying partitioning of small and hydrophobic ions or hydrophobic solutes across model membranes.

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Section: Replica Ornstein–zernike Theorymentioning

confidence: 99%

Replica Ornstein–Zernike Theory Applied for Studying the Equilibrium Distribution of Electrolytes across Model Membranes

Hribar-Lee

Lukšič

2018

J. Phys. Chem. B

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“…At higher fluid concentration, the ''excluded volume'' effect becomes more pronounced. 44 It is worth mentioning that the adsorption of electrolyte mixtures of two annealed electrolytes with a common anion was studied using the the ROZ/HNC theory 39 and GCMC simulation technique. 78 Again, the agreement between the two approaches was very good.…”

Section: (B) Hypernetted-chain Level Of Approachmentioning

confidence: 99%

“…Depending on the properties (size, charge) of the cations, the preferential adsorption of one electrolyte over the other was observed. 39,78 In the examples shown so far, the adsorption was studied at a single, (room) temperature. The influence of the conditions at which the adsorption takes place (temperature, solvent properties) were systematically explored in ref.…”

Section: (B) Hypernetted-chain Level Of Approachmentioning

confidence: 99%

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Partly-quenched systems containing charges. Structure and dynamics of ions in nanoporous materials

Hribar-Lee

Lukšič

Vlachy

2011

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem.

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Disordered porous materials filled with liquid or solution may be considered as partly-quenched, i.e., as systems in which some of the degrees of freedom are quenched and others annealed. In such cases, the statistical-mechanical averages used to calculate the system's thermodynamical properties become double ensemble averages: first over the annealed degrees of freedom and then over all possible values of the quenched variables. In this respect, the quenched-annealed systems differ from regular mixtures. The multi-faceted applications of the partly-quenched systems to a kaleidoscope of technological and biological processes make the understanding of these systems important and of interest. Present contribution reviews recent developments in theory and simulation of partly-quenched systems containing charges. Specifically, two different models of such systems are discussed: (a) the model in which the nanoporous system (matrix subsystem) formed by charged obstacles is electroneutral, and (b) the model, where the subsystem of obstacles has some net charge. The latter model resembles, for example, the situation in ion exchange resins etc. Various theoretical methods are applied to investigate structural and dynamical peculiarities of such systems. One is the replica Ornstein-Zernike theory, especially adapted for charged systems, and the other is the Monte Carlo computer simulation method. These two approaches are well suited to study thermodynamical parameters, such as the mean activity coefficient of the annealed electrolyte or Donnan's exclusion parameter. Highly relevant issue of dynamics of ions in partly-quenched systems is also addressed. For this purpose, the Brownian dynamic method is used: the self-diffusion coefficients of ions are calculated for various model parameters and discussed in light of the experimental data. These results, together with the thermodynamical data mentioned above, provide additional evidence that properties of the adsorbed fluid substantially differ from those of its bulk counterpart.

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Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory

Hribar-Lee

2023

AIP Advances

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A simple central force water model to study adsorption in random Lennard-Jones-like matrices has been studied using the replica Ornstein–Zernike integral equation theory in hypernetted-chain (HNC) approximation and in HNC+bridge approximation. The structure of water in obstacle matrices of different sizes was studied, showing that the model appropriately accounts for the hydrophobic hydration. By calculating the chemical potential of water in the model adsorbent, we have constructed the adsorption isotherm. Except for the cases of highly dispersed matrices, water gets excluded from the crowded hydrophobic environment, as expected experimentally.

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Application of Replica Ornstein-Zernike equations in studies of the adsorption of electrolyte mixtures in disordered matrices of charged particles

Cited by 4 publications

References 19 publications

Replica Ornstein–Zernike Theory Applied for Studying the Equilibrium Distribution of Electrolytes across Model Membranes

Replica Ornstein–Zernike Theory Applied for Studying the Equilibrium Distribution of Electrolytes across Model Membranes

Partly-quenched systems containing charges. Structure and dynamics of ions in nanoporous materials

Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory

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