Coarse-Grained Simulation of Bottlebrush: From Single-Chain Properties to Self-Assembly,ACS Macro Letters

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Coarse-Grained Simulation of Bottlebrush: From Single-Chain Properties to Self-Assembly
ACS Macro Letters ( IF 5.1 ) Pub Date : 2022-09-09 , DOI: 10.1021/acsmacrolett.2c00310
Juhae Park _{1,

2} , Vikram Thapar ₃ , Yeojin Choe _{1,

3} , Luis Adrian Padilla Salas ₃ , Abelardo Ramírez-Hernández ₄ , Juan J de Pablo ₂ , Su-Mi Hur _{1,

3}

Affiliation

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.

中文翻译：

瓶刷的粗粒度模拟：从单链属性到自组装

瓶刷聚合物由带有密集接枝侧链的线性主链组成。众所周知，它们具有一系列令人感兴趣的特性，例如增强的机械强度和快速自组装成大域，并作为在光子学、光刻、能量存储、有机光电子学和药物输送中应用的有希望的候选者而受到关注。在这里，我们提出了一种粗粒度的瓶刷聚合物模型，该模型能够重现其实验观察到的熔体中的持久长度和链构象。然后使用该模型研究此类材料在各种链结构和接枝密度下的形态。

更新日期：2022-09-09

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