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

被引：8

作者：

Park, Juhae ^{[1
,2
]}

Thapar, Vikram ^{[3
]}

Choe, Yeojin ^{[1
,3
]}

Salas, Luis Adrian Padilla ^{[3
]}

Ramirez-Hernandez, Abelardo ^{[4
]}

de Pablo, Juan J. ^{[2
]}

Hur, Su-Mi ^{[1
,3
]}

机构：

[1] Chonnam Natl Univ, Dept Polymer Engn, Grad Sch, Gwangju 61186, South Korea

[2] Univ Chicago, Pritzker Sch Mol Engn, Chicago, IL 60637 USA

[3] Chonnam Natl Univ, Sch Polymer Sci & Engn, Gwangju 61186, South Korea

[4] Univ Texas San Antonio, Dept Biomed Engn & Chem Engn, San Antonio, TX 78249 USA

来源：

ACS MACRO LETTERS | 2022年 / 11卷 / 09期

基金：

新加坡国家研究基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATION; BLOCK-COPOLYMERS; PHASE-BEHAVIOR; BRUSH POLYMERS; LENGTH SCALES; MELTS; TERPOLYMERS; DENSITY; MODEL; COMBS;

D O I：

10.1021/acsmacrolett.2c00310

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

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.

引用

页码：1167 / 1173

页数：7

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