ABSTRACT

A molecular modeling approach to design/selection of surfactants/dispersions (and speciality chemicals in general) in industrial applications is presented. The proposed methodology is based on theoretical computations, and requires no experimental data to start with except whatever is needed for validation. The utility and power of this approach are illustrated with several examples from our own work – namely fatty acids floatation collectors, phosphonate corrosion inhibitors and carboxylic acids as dispersants in colloidal processing for advanced ceramics applications.