Ion–ion correlations in electrolyte solutions adsorbed in disordered electroneutral charged matrices from replica Ornstein–Zernike equations

Abstract

The replica Ornstein-Zernike ͑ROZ͒ equations, supplemented by the hypernetted chain and mean spherical closures, were solved for an ionic fluid adsorbed in a disordered charged matrix. To obtain the numerical solution of the ROZ equations we performed renormalization of the initial equations. Both the matrix and adsorbed fluid were modeled as charged hard spheres in a dielectric continuum, i.e., in the so-called restricted primitive model. As a result, the pair distribution functions between fluid ions and for fluid-matrix correlations were obtained. Structural properties were studied as a function of the matrix density, the concentration of adsorbed electrolyte and for different prequenching conditions. The isothermal compressibility, excess internal energy, and the chemical potential were calculated and discussed with respect to of the model parameters. Comparison with the Monte Carlo computer simulations of Bratko and Chakraborty ͓J. Chem. Phys. 104, 7700 ͑1996͔͒ indicates that the theory yields qualitatively correct results for the model system.

Fluids confined in porous media: An ideal gas in different matrices

“…Although equation (150) looks formally identical to equation (51), the matrix density in these two equations have different meanings [compare equations (52) and (149)]. Nevertheless, for the same value of matrix density and the same matrix particle size, the thermodynamics of an IG is the same no matter whether it is adsorbed in a HS Madden-Glandt matrix or in a Van Tassel templated matrix generated from a binary HS mixture.…”

The Screening Potentials of Ion-Dipole System Adsorbed in Ion-Dipolar Disordered Matrices

“…In this way Given and Stell [1][2] recently proposed a set of coupled integral equations, the so-called replica Ornstein-Zernike (ROZ) equations, relating the total pair correlation functions h αβ (r) of fluid-matrix mixture to the corresponding direct For this time the application of ROZ equations was restricted the description of simple fluids in random and quenched matrices [3][4][5][6].Only recently a study of associating fluids [6][7] and ionic fluids [8][9] in porous media using ROZ equations was initiated. In particular, in [8] the ROZ equations were applied for the investigation of the screening potentials for the proposed in [10] model of ionic fluids adsorbed in an electroneutral totally disordered matrix of ion.…”

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

“…The thermodynamic and structural properties of these systems can be calculated using the computer simulations and/or the replica integral equation theories. This work presents the continuation of our previous studies of partly quenched systems containing charges [18][19][20][21][22][23][24][25]. The quenched "phase" (we shall call it the matrix) is some frozen (quenched) equilibrium distribution of a symmetric model +1:−1 electrolyte.…”

“…The model used here was similar to the one described in several previous papers [19,21,22,24]. The system studied consisted of two subsystems: the first, here called the matrix, was composed of the quenched, and the second of the annealed ions.…”

“…The renormalization was carried out following the procedure described in [19,20]. The form of the renormalized functions remains the same as in the case of single electrolyte adsorption [20], except that κ…”