The substitution of bio-based for petroleum-based polymers in consumer formulations such as shampoos and cosmetics has increased in popularity as the impact of material components on the environment becomes a more critical factor in product design. Bio-based polymers like polysaccharides differ from petroleum-based ones in several ways, one of the most important of which is the microstructure.  Polysaccharides are frequently highly functionalized polymers while the petroleum-based polymers are often linear. To successfully make this change toward bio-based polymers, it is necessary to understand how the differences may impact the final formulation. <br/> <br/>In this work, we design detailed molecular models of polymer formulations in contact with fully functionalized substrates mimicking hair surfaces to aid in this comparison. Each formulation consists of a mixture of surfactants and one of three different types of charged polymers including petroleum-based polymers (M100 and M2003PR) and a polysaccharide (PQ-67). We use a Martini-style coarse-grained model refined based upon comparison with all-atom simulations to reliably model realistic, dilute formulations of polymer-surfactant mixtures. <br/> <br/>For the petroleum-based polymers, the aggregation of the polymer and interaction with the surface showed adhesion of the polymers to the surfaces even with shearing. The polysaccharide shows a reduced adhesion when shearing is applied. The insights from these models illustrate the strength of molecular simulation to complement experiment. These tools will play an important role in advancing a green strategy for polymer formulation design.

Shearing friction behavior of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces towards the prediction of the performance of shampoo formulations

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.