Design of tailor-made surfactants for industrial applications using a molecular modelling approach

A molecular modelling approach to design surfactants for industrial applications is presented. Adsorption of surfactants at interfaces is modelled using a force field approach. The examples for illustration include fatty acids for selective flotation separation amongst calcium minerals, design of phosphonic acid based corrosion inhibitors, dicarboxylic acids as crystal growth inhibitors for calcium fluoride, optimisation of molecular architecture of carboxylic acid type dispersants for titania based paints and fatty acids and benzoic acid dispersants for zirconia and alumina ceramic suspensions, respectively. The proposed methodology based on theoretical molecular modelling computations, requiring no experimental data can thus be utilised to screen/select the most promising molecules from a large set of possible architectures, thus saving enormous time and resources otherwise needed to design novel surfactants.