| Autor: |
Coscia BJ; Schrödinger, Inc., Portland, OR 97204, USA., Shelley JC; Schrödinger, Inc., Portland, OR 97204, USA., Browning AR; Schrödinger, Inc., Portland, OR 97204, USA., Sanders JM; Schrödinger, Inc., New York, NY 10036, USA., Chaudret R; Schrödinger, Inc., 80538 München, Germany., Rozot R; L'Oréal Research and Innovation, Aulnay-Sous Bois, France. gluengo@rd.loreal.com., Léonforte F; L'Oréal Research and Innovation, Aulnay-Sous Bois, France. gluengo@rd.loreal.com., Halls MD; Schrödinger, Inc., San Diego, California 92121, USA., Luengo GS; L'Oréal Research and Innovation, Aulnay-Sous Bois, France. gluengo@rd.loreal.com. |
| Abstrakt: |
The substitution of natural, bio-based and/or biodegradable polymers for those of petrochemical origin in consumer formulations has become an active area of research and development as the sourcing and destiny of material components becomes a more critical factor in product design. These polymers often differ from their petroleum-based counterparts in topology, raw material composition and solution behaviour. Effective and efficient reformulation that maintains comparable cosmetic performance to existing products requires a deep understanding of the differences in frictional behaviour between polymers as a function of their molecular structure. In this work, we simulate the tribological behaviour of three topologically distinct polymers in solution with surfactants and in contact with hair-biomimetic patterned surfaces. We compare a generic functionalized polysaccharide to two performant polymers used in shampoo formulations: a strongly positively charged polyelectrolyte and a zwitterionic copolymer. Topological differences are expected to affect rheological properties, as well as their direct interaction with structured biological substrates. Using a refined Martini-style coarse-grained model we describe the polymer-dependent differences in aggregation behaviour as well as selective interactions with a biomimetic model hair surface. Additionally, we introduce a formalism to characterize the response of the solution to shear as an initial study on lubrication properties, which define the sensorial performance of these systems in cosmetics ( i.e. , manageability, touch, etc. ). The tools and techniques presented in this work illustrate the strength of molecular simulation in eco-design of formulation as a complement to experiment. These efforts help advance our understanding of how we can relate complex atomic-scale solution behaviour to relevant macroscopic properties. We expect these techniques to play an increasingly important role in advancing strategies for green polymer formulation design by providing an understanding for how new polymers could reach and even exceed the level of performance of existing polymers. |
