Reactive Monte Carlo Simulations for Charge Regulation of Colloidal Particles

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.

References in corpus (4)

• Charge Regulation of Colloidal Particles: Theory and Simulations
• Charge regulation of colloidal particles in aqueous solutions
• Theoretical investigation of a polarizable colloid in the salt medium
• Modeling the Current Modulation of Bundled DNA Structures in Nanopores

Cited by in corpus (5)

• Theory of Charge Regulation of Colloidal Particles in Electrolyte Solutions
• A new method for reactive constant pH simulations
• Titration in Canonical and Grand-Canonical Ensembles
• Comment on "Simulations of ionization equilibria in weak polyelectrolyte solutions and gels" by J. Landsgesell, L. Nová, O. Rud, F. Uhlík, D. Sean, P. Hebbeker, C. Holm and P. Ko\v sovan, Soft Matter, 2019,15, 1155-1185
• Charge fluctuations in charge regulated systems: dependence on statistical ensemble