Lattice-gas model of a charge regulated planar surface

Abstract

In this work, we consider a lattice-gas model of charge regulation with electrostatic interactions within the Debye-Hückel level of approximation. In addition to long-range electrostatic interactions, the model incorporates the nearest-neighbor interactions for representing nonelectrostatic forces between adsorbed ions. The Frumkin-Fowler-Guggenheim isotherm obtained from the mean-field analysis accurately reproduces the simulation data points.

Theory of Charge Regulation of Colloidal Particles in Electrolyte Solutions

“…Therefore, the second term gives us the induced potential produced by the polarization of the ionic atmosphere by the surface charge group. The electrolyte partially screens the electric field of the charged site, resulting in negative electrostatic solvation free energy, which can be calculated using the Güntelberg charging process. , We find β μ sol = λ normalB 2 ∫ 0 ∞ k − κ 2 + k 2 k + κ 2 + k 2 normale − 2 k r ion .25em normald k …”

Reactive Monte Carlo Simulations for Charge Regulation of Colloidal Particles

“…71 It is important to remember that the surface association constant K eq is different from the bulk association constant for the same acid. [72][73][74][75][76][77] This difference may be attributed to the distinct symmetry of the electronic wave function of chemical group when it is on the surface of colloidal particle and when it is in the bulk. Our strategy, then, is to adjust K eq to fit the experimental titration curve for colloidal particles with the bare surface charge density σ T = 78 mC/m 2 -determined by the total number of surface carboxyl groups -inside the electrolyte solution of c KCl = 10 mM.…”