Modeling hair lubrication in the presence of additives

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This project will study the molecular-level interactions and fundamental mechanisms responsible for wet friction in hair-to-hair contacts in the presence of new additives used in silicone-free conditioners and sulfate-free shampoos. Particular emphasis will be placed upon natural products with lower environmental impact. Molecular Dynamics (MD) and Non-Equilibrium Molecular Dynamics (NEMD) simulations will be used to study changes on the hair surface chemistry in presence of surfactants, polymers, and natural products and their impact on hair-hair lubrication. We will also explore the use of continuum-based models and hybrid molecular-continuum simulations to capture the impact of the surface changes induced by the improved formulations on macroscale friction.The project will utilise coarse-grained molecular models that we have recently developed for the surface of human hair [1] that reproduce its friction properties [2,3].[1] Weiand et al., Soft Matter, 2022, 18, 1779 (https://doi.org/10.1039/D1SM01720A)[2] Weiand et al., Nanoscale, 2023, 15, 7086 (https://doi.org/10.1039/D2NR05545G)[3] Handa, Chemistry World, 2023 (https://www.chemistryworld.com/news/study-untangles-friction-and-surface-chemistry-in-chemically-damaged-hair/4017403.article)