Zeta potential of colloidal particle in solvent primitive model electrolyte solution: a density functional theory study

• Published in: Molecular physics Vol. 111; no. 4; pp. 489 - 496
• Main Authors: Vibhu, Isht, Modak, Brindaban, Patra, Chandra N., Ghosh, Swapan K.
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis Group 01-02-2013; Taylor & Francis Ltd
• Subjects: colloids; Computer simulation; Density; Density functional theory; electric double layers; Electrolytes; ionic solutions; Mathematical models; Metals; Monte Carlo methods; Monte Carlo simulation; Monte Carlo simulations; solvent primitive model; Solvents; Theory; Zeta potential
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2012.728637

A systematic study of zeta potential for a spherical double layer (SDL) around a colloidal particle in electrolyte solutions, is performed using density functional theory and Monte Carlo simulation. The usual recipe under the solvent primitive model is employed to model the system, where macroion, counterions, and coions are represented by charged hard spheres of uniform charge density and the presence of solvent is taken into account by modelling it as neutral hard spheres. All the components of the system are embedded in a dielectric continuum in order to consider the electrostatic effect of the solvent. The density functional theory employs a suitable weighted density approximation to calculate the hard-sphere contribution, whereas the residual electrostatic interactions are calculated as a small perturbation around the uniform fluid. The zeta potential profiles of a SDL in the presence of a number of electrolytes have been calculated and are found to be considerably influenced in the presence of solvent with an increase in the concentration of the electrolyte. The theory successfully predicts the maxima and sign reversal of the zeta potential profiles at high macroion surface charge density and in the presence of multivalent counterions, as obtained from the Monte Carlo simulation.