A Model for the Stability of a TiO2 Dispersion

Abstract

A computational study of a colloidal dispersion stabilized with grafted polymer layers is presented here as a model for white, water-based paints. The interaction model includes repulsive, three-body interactions and attractive van der Waals forces. The electrostatic interactions are also studied. Stability criteria can be established for the dispersion, such as the thickness of the adsorbed polymer layers, and the quality of the solvent. Using implicit solvent molecular dynamics calculations, the spatial distribution of the pigments is obtained through the calculation of the radial distribution functions. The results show that the solvent quality and the thickness of the grafted polymer layer are key variables in the stability of the dispersion. Additionally, a structural phase transition is predicted, which is driven by the pigment concentration in the dispersion. It is argued that the predictions of this work are useful guidelines in the design of paints and coatings of current industrial interest.