The interaction of organic dispersant with alumina: A molecular modelling approach

Abstract

A molecular modelling approach has been used to screen and select appropriate dispersant for a given colloidal forming process. Seven dispersants with different molecular structure based on a benzene ring substitution with ( OH) and ( COOH) functional groups have been examined on the alumina surface. Theoretically computed interaction energy between dispersant and alumina surface and its correlation with adsorption amount of dispersant on alumina surface, which was obtained experimentally in the literature was studied. The simulation results showed that when functional groups increase in organic additives, the computed interaction energy between alumina surface and organic molecules increases. The proposed methodology based on molecular modelling computations, requiring no experimental data can be used to preliminary determine the most promising dispersants from large set of possible organic additives.