论文信息 - A New Monte Carlo Method for the Titration of Molecules and Minerals

A New Monte Carlo Method for the Titration of Molecules and Minerals

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 porpose a new Monte Carlo method in the grand canonical ensemble using the primitive model, which allows us to simulate the titration behavior of macromolecules or solids at constant pH. The method is applied to the charging process of colloidal silica particles dispersed in a sodium salt solution for various concentrations and calcium silicate hydrate nano-particles in a calcium hydroxide solution. An excellent agreement is found between the experimental and simulated results.

Bo Jönsson | Christophe Labbez | B. Jönsson | C. Labbez

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