Scission Free Energies for Wormlike Surfactant Micelles: Development of a Simulation Protocol, Application, and Validation for Personal Care Formulations

H Wang and XM Tang and DM Eike and RG Larson and PH Koenig, LANGMUIR, 34, 1564-1573 (2018).

DOI: 10.1021/acs.langmuir.7b03552

We present a scheme to calculate wormlike micelle scission free energies from a potential of mean force (PMF) derived from a weighted histogram analysis method (WHAM) applied to coarse grained dissipative particle dynamics (DPD) simulations. In contrast to previous related work, we use a specially chosen external potential based on a reaction coordinate that reversibly drives surfactants out of the nascent scission location. For the application to a model body wash formulation, we predict how addition of NaCl and small molecules such as perfume raw materials (PRMs) affect scission energies. The results show qualitative agreement and correct trends compared to recently determined scission energies for the same system; however, a more rigorous parametrization of the underlying DPD potential is required for quantitative agreement.

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