Coarse-Grained Simulation of Bottlebrush: From Single-Chain Properties to Self-Assembly

Bottlebrush polymers consist of a linear backbone with densely grafted side chains. They are known to have a range of properties of interest, such as enhanced mechanical strength and rapid self-assembly into large domains, and have attracted attention as promising candidates for applications in phot...

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Bibliographic Details
Published inACS macro letters Vol. 11; no. 9; pp. 1167 - 1173
Main Authors Park, Juhae, Thapar, Vikram, Choe, Yeojin, Padilla Salas, Luis Adrian, Ramírez-Hernández, Abelardo, de Pablo, Juan J., Hur, Su-Mi
Format Journal Article
LanguageEnglish
Published American Chemical Society 20.09.2022
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Summary:Bottlebrush polymers consist of a linear backbone with densely grafted side chains. They are known to have a range of properties of interest, such as enhanced mechanical strength and rapid self-assembly into large domains, and have attracted attention as promising candidates for applications in photonics, lithography, energy storage, organic optoelectronics, and drug delivery. Here, we present a coarse-grained model of bottlebrush polymers that is able to reproduce their experimentally observed persistence lengths and chain conformations in the melt. The model is then used to investigate the morphologies of this class of materials for various chain architectures and grafting densities.
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ISSN:2161-1653
2161-1653
DOI:10.1021/acsmacrolett.2c00310