Predicting interfacial pH in micellar solutions: linking morphology with reactivity in aqueous surfactant systems

The pH at the surface of a micelle (local pH) can be markedly different (several pH units) to the bulk pH resulting in ionisable surfactants, such as CAPB, being protonated while its pKa would suggest it was fully deprotonated. The aim of this PhD is to develop a computational approach combining Density Functional Theory and Molecular Dynamics simulations to predict the pH at the micelle surface, so the correct form of ionisable surfactants can be included in subsequent calculations. This will enable new / greener / renewable surfactants and mixtures thereof to be screened in silico to determine their CMC and salt thickening potential.

EPSRC area: Digital Manufacturing