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

胶束表面的pH值（局部pH值）可能与本体pH值显著不同（几个pH单位），导致可电离表面活性剂（如CAPB）被质子化，而其pKa值表明其完全去质子化。该博士学位的目的是开发一种结合密度泛函理论和分子动力学模拟的计算方法，以预测胶束表面的pH值，因此可电离表面活性剂的正确形式可以包括在随后的计算中。这将使新的/更环保的/可再生的表面活性剂及其混合物能够通过计算机进行筛选，以确定其CMC和盐增稠潜力。

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