Amphiphilic molecular bottlebrushes are a remarkable class of polymeric materials. Solution self-assembly of these complex polymers has the potential to provide nanostructures unattainable from simple linear block polymers. These nanostructures can be used as smart drug delivery systems, and because of the really small critical micelle concentration of bottlebrushes, single-molecule micelles can be formed and stabilized in solution. In this work, we used a coarse-grained representation of molecular bottlebrushes and performed extensive molecular dynamics simulations to explore the self-assembly behavior of mikto-grafted bottlebrushes when the solvent quality for one of the side blocks is changed by a rapid quench. We have performed a systematic study of the effect of individual structural parameters and the degree of incompatibility between side chains on the final self-assembled nanostructures in the low concentration limit. We found that kinetically-trapped complex nanostructures are prevalent as the number of macromonomers increases. We performed a quantitative analysis of the self-assembled morphologies by computing the radius of gyration tensor and asphericity as the different relevant parameters were varied. Our results are summarized in terms of non-equilibrium phase diagrams.<br/>

Kinetically-arrested polymer nanostructures from amphiphilic mikto-grafted bottlebrushes in solution: Simulation study

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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