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2024 Technical Program

Surfactants and Detergents

Session: Personal Care & Cosmetics

Molecular modeling of a hair fiber surface by coarse-grained simulation

Monday, April 29, 2024
11:15 AM – 11:35 AM EDT
Room: 519a
Further understanding of the physical properties of the hair surface and its interactions with commonly used ingredients would help to drive new development for hair care products. Molecular simulation can provide an accurate predictive model on the outer layer of the hair to help researchers and engineers understand the fundamental physics at molecular level. [1,2] In this study, we have built a MARTINI coarse-grained (CG) model focusing on the description of 18-methyl eicosanoic acid (18-MEA). The CG model was derived from an all-atom model but it overcomes the size limits of the all-atom model. [3] We first used the model to characterize the hair surface to understand the distribution of 18-MEA patches. Then the model was used to virtual test the interaction of ingredients on the hair surface. Through modeling of grease molecules and shampoo surfactants on the F-layer of the hair surface, the in-situ cleaning and conditioning process are revealed at molecular scale resolution, which can be correlated to the processes of cleaning and conditioning when washing macroscopically.The MARTINI CG model provides an opportunity to understand the hair surface under different conditions. The unique mechanistic insight of these simulations can help enrich the knowledge of the functioning of the products and help optimize the product performance.



[1] Coscia, B. J. et al. Shearing Friction Behaviour of Synthetic Polymers Compared to a Functionalized Polysaccharide on Biomimetic Surfaces: Models for the Prediction of Performance of Eco-Designed Formulations. Phys. Chem. Chem. Phys. 2023 25 (3), 1768–1780.

[2] Weiand, E. et al. Coarse-Grained Molecular Models of the Surface of Hair. Soft Matter 2022 18 (9), 1779–1792.

[3] Sanders, J. M. et al. Exploring the Effects of Wetting and Free Fatty Acid Deposition on an Atomistic Hair Fiber Surface Model Incorporating Keratin-Associated Protein 5-1. Langmuir 2023 (15), 5263–5274.