Tuning pH conditions for controlled phase and morphological transitions of ionizable surfactants is of great interest to detergent industry, biotechnological and medical applications. In this talk I will highlight our recent progress in the development and application of new computational tools to enable quantitative predictions and to elucidate detailed mechanisms of pH-dependent surfactant self-assembly. Following a brief discussion of the continuous constant pH molecular dynamics (CpHMD) technique based on a hybrid-solvent scheme as well as the all-atom representation, I will present a proof-of-concept, in silico study in which fatty acids self assemble to form micelle and bilayer in a pH-dependent manner, with the transition mid-point in quantitative agreement with experimental observations. This and other studies demonstrate that CpHMD simulations offer a unique tool for advancing our fundamental understanding and making quantitative predictions for pH-dependent phenomena involving ionizable surfactants.

Towards quantitative prediction of pH-dependent phase and morphological transitions of surfactants

246th National Meeting (2013)

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