A new Monte Carlo method for the titration of molecules and minerals

  • Authors:

  • Christophe Labbez;Bo Jönsson

  • Affiliations:

  • Institut Carnot de Bourgogne, UMR, CNRS, Université de Bourgogne, Dijon Cedex, France and Theoretical Chemistry, Chemical Center, Lund, Sweden;Theoretical Chemistry, Chemical Center, Lund, Sweden

  • Venue:
  • PARA'06 Proceedings of the 8th international conference on Applied parallel computing: state of the art in scientific computing
  • Year:
  • 2006

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Abstract

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.