A New Monte Carlo Method for the Titration of Molecules and Minerals (original) (raw)

The charge state of molecules and solid/liquid interfaces is of paramount importance in the understanding of the reactivity and the physico-chemical properties of many systems. In this work, we propose a new Monte Carlo method in the grand canonical ensemble using the primitive model, which allows us to simulate the titration behavior of molecules or solids at constant pH. The method is applied to the charging process of colloidal silica particles dispersed in a mono-valent salt solution of various concentrations and pH. An excellent agreement is found between experimental and simulated results.