Correlations between the Stability of Charged Interfaces and Ionic Exchange Capacity:  A Monte Carlo Study

Abstract

(N,V,T) Monte Carlo simulations are performed by using hyperspherical geometry in order to investigate the mechanical stability and the ionic affinity of clay particles neutralized by a mixture of counterions of different valency. In this study, clay particles are described as uniformly charged surfaces and the interactions between ions and these charged surfaces are described within the context of the ‘primitive model'. The purpose of this study is to derive the maximum amount of monovalent counterions necessary to remove the stability of clay materials neutralized by divalent or trivalent counterions. From the equation of state of these charged materials we quantify the influence of ionic exchange on the interfacial free energy.

Electric Double Layers with Electrolyte Mixtures: Integral Equations Theories and Simulations

“…[16][17][18][19][20][21] However, phenomena such as the DNA condensation are induced by the addition of multivalent electrolytes to a solution at physiological conditions (0.1 M of NaCl). 22 Therefore, a study of EDLs in solutions comprised of counterions with dissimilar valences and realistic sizes appears as an important issue toward the better understanding of this type of phenomena.…”

Long ranged interactions in computer simulations and for quasi-2D systems

“…Similar studies were done before for 2D systems constrained to the surface of a 3D sphere [96,[403][404][405]. The method, with some minor modifications can also be applied to slab-like systems [406][407][408]; comparisons with other methods for quasi-2D systems show a good agreement, but few effects on structural functions due mainly to the finite curvature of hypersphere are observed [106].…”

Selective adsorption of ions in charged slit-systems

“…In this paper, we unite the scopes of the two previous works [1,2] and study the competitive adsorption of two different cations in slit systems. Slit systems are first-order models for layered silicate minerals [41][42][43][44], porous electrodes [45][46][47][48][49], and lyotropic lamellar liquid crystals [50,51]. The structure, swelling, and adsorption properties of such materials (e.g., kaolinite, montmorillonite) are subject of extensive experimental and simulation studies [52][53][54][55][56].…”