6533b823fe1ef96bd127f484

RESEARCH PRODUCT

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

Christophe LabbezBo Jönsson

subject

Quantitative Biology::BiomoleculesComputer scienceColloidal silicaeducationMonte Carlo methodCharge densityThermodynamics02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesCondensed Matter::Soft Condensed Matterchemistry.chemical_compoundGrand canonical ensemblechemistryMoleculeTitrationPhysics::Chemical PhysicsCalcium silicate hydrate0210 nano-technology

description

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.

yearjournalcountryeditionlanguage
2007-09-22
https://doi.org/10.1007/978-3-540-75755-9_8