Rational Design of Dispersants by Molecular Modeling for Advanced Ceramics Processing Applications

Abstract

A molecular modeling based approach to design/selection of dispersants for colloidal processing of ceramics powders is presented. The validity and the utility of the proposed approach are illustrated with two case studies. The relative strength of interaction of dispersants belonging to two known family of dispersants namely, hydroxy aromatics (phenol derivatives) and aliphatic/aromatic carboxylic acids with alumina are found to correlate well with the experimental trends reported in literature. The dispersibility of BaTiO3 nanoparticles as determined by the sediment density in different organic liquids are observed to match well with the corresponding interaction energies computed theoretically.