Bačová Petra, Glynos Emmanouil, Anastasiadis Spiros H, Harmandaris Vagelis
Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-70013 Heraklion, Crete, Greece.
Institute of Electronic Structure and Laser, Foundation for Research and Technology Hellas (FORTH), GR-70013 Heraklion, Crete, Greece.
ACS Omega. 2021 Jan 4;6(2):1138-1148. doi: 10.1021/acsomega.0c04167. eCollection 2021 Jan 19.
We present a simulation study of amphiphilic mikto-arm star copolymers in a selective polymer host. By means of atomistic molecular dynamics simulations, we examine the structural and dynamical properties of mikto-arm stars with varying number, , of poly(ethylene oxide) (PEO) and polystyrene (PS) arms, (PEO) (PS) in a 33% wt blend with an oligomeric PEO host (o-PEO). As the number of arms increases, the stars resemble more spherical particles with less separated PEO and PS intramolecular domains. As a result of their internal morphology and associated geometrical constraints, the mikto-arm stars self-assemble either into cylindrical-like objects or a percolated network with increasing , within the o-PEO matrix. The segmental dynamics is mostly governed by the star architecture and the heterogeneous local environment, formed by the intra- and intermolecular nanosegregation. We discuss the role of each factor and compare the results with previously published studies on mikto-arm stars.
我们展示了在选择性聚合物主体中两亲性多臂星形共聚物的模拟研究。通过原子分子动力学模拟，我们研究了具有不同数量（设为 ）的聚环氧乙烷（PEO）和聚苯乙烯（PS）臂，即（PEO） （PS） 的多臂星形聚合物在与低聚 PEO 主体（o - PEO）按 33%重量比混合体系中的结构和动力学性质。随着臂数增加，星形聚合物更类似于球形颗粒，其 PEO 和 PS 分子内域的分离程度降低。由于其内部形态和相关的几何约束，在 o - PEO 基质中，随着 增加，多臂星形聚合物自组装成圆柱状物体或渗透网络。链段动力学主要由星形结构和由分子内和分子间纳米相分离形成的非均相局部环境决定。我们讨论了每个因素的作用，并将结果与之前发表的关于多臂星形聚合物的研究进行比较。
