Department of Mathematics and SimCenter, University of Tennessee at Chattanooga, Chattanooga, Tennessee 37403, USA.
Materials Research Laboratory, University of California, Santa Barbara, California 93106-5121, USA.
J Chem Phys. 2019 Sep 7;151(9):094901. doi: 10.1063/1.5114698.
Bottlebrushes are an emerging class of polymers, characterized by a high density of side chains grafted to a linear backbone that offer promise in creating materials with unusual combinations of mechanical, chemical, and optoelectronic properties. Understanding the role of molecular architecture in the organization and assembly of bottlebrushes is of fundamental importance in polymer physics, but also enabling in applications. Here, we apply field-theoretic simulations to study the effect of grafting density, backbone length, and side-chain (SC) length on the structure and thermodynamics of bottlebrush homopolymer melts. Our results provide evidence for a phase transition from an isotropic to a nematic state with increasing grafting density and side-chain length. Variation in the backbone length is also observed to influence the location of the transition, primarily for short polymers just above the star to bottlebrush transition.
刷型聚合物是一类新兴的聚合物，其特征是线性主链上接枝有高密度的侧链，有望制备出具有独特机械、化学和光电性能组合的材料。了解分子结构在刷型聚合物的组织和组装中的作用，对于聚合物物理具有重要的基础意义，也为应用提供了可能性。在这里，我们应用场论模拟来研究接枝密度、主链长度和侧链（SC）长度对刷型均聚物熔体结构和热力学的影响。我们的结果表明，随着接枝密度和侧链长度的增加，会从各向同性相转变为向列相。还观察到主链长度的变化会影响转变的位置，主要是在刚刚超过星型到刷型转变的短聚合物上。
