paper

Reactive Monte Carlo Simulations for Charge Regulation of Colloidal Particles

arXiv:2107.09175 · doi:10.1063/5.0077956

Abstract

We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in which colloidal suspension is in contact with a reservoir of salt and strong acid. The interior of colloidal particles is modeled as a low dielectric medium, different from the surrounding water. The effective colloidal charge is calculated for different number of surface acidic groups, pH, salt concentrations, and types of electrolyte. In the case of potassium chloride the titration curves are compared with the the experimental measurements obtained using potentiometric titration. A good agreement is found between simulations and experiments. In the case of lithium chloride specific ionic adsorption is taken into account through partial dehydration of lithium ion.

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