Coarse-grained Model of Bottlebrushes in Melt Condition
발표자
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초록
내용
Bottlebrush polymer is macromolecule that consist of densely grafted side chains along the linear backbones. Bottlebrush is known to have enhanced mechanical strengths and rapid self-assembly into large domains, and have attracted attention for various applications such as photonics, optoelectronics, and drug delivery. While theoretical/numerical studies are required for an in-depth understanding of structure-property relation in polymers of complex architectures, high computational loads and the failure to predict side-chain induced stiffness have been an issue in developing a reliable model. We propose an efficient coarse-grained simulation model describing bottlebrushes faithfully. The model captures the crowding of densely packed side chains and chain conformations depending on the side chain length and grafting density. Furthermore, our model successfully predicts the self-assembled morphologies and their domain size as varying the grafting density and the length of side chains.