Synopsis

Shampoos and conditioners form part of many people’s daily routine. These complex formulated products aim to cleanse and repair the hair surface to maintain a satisfactory look and feel. Huge volumes of these products are sold every year and the global hair care market is valued at close to $100B. There is currently a industry-wide drive to improve the environmental credentials (e.g. biodegradability, biocompatibility, and sustainability) of hair care products, without compromising their performance. Molecular simulations are seen as an important tool with which to reduce the cost and increase the speed of R&D towards more eco-friendly products compared to laboratory-based methods and panel testing. In this talk, I will present a coarse-grained molecular dynamics framework to study adsorption, wettability [1], and friction [2] of hair care ingredients on biomimetic hair surfaces. I will present results for simple surfactants [3], polymers, and polymer-surfactant complexes [4]. Ongoing work to generalise the methodology to enable virtual screening of the performance of potential new hair care ingredients and formulations will also be discussed.

References:
[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] Weiand et al., PCCP, 2023, 25, 21916 (https://doi.org/10.1039/D3CP02546B)
[4] Weiand et al., ChemRxiv, 2023 (https://doi.org/10.26434/chemrxiv-2023-9c6fz)