Here, atomistic molecular dynamics simulations are used to address the effect of different chemistry on the morphology, size, and shape characteristics of star polymers. The role of chemical details and features such as packing or flexibility on the structural properties of star‐like polymer melts is probed. Two types of symmetric unentangled homopolymer stars, the first consisting of atactic polystyrene (PS) and the second one of poly(ethylene oxide) (PEO) are studied. The star functionality f (i.e., the number of arms) is varied from f = 1 (linear chains) up to f = 32 and the shape and size characteristics are reported as a function of this main variable. The results from the monodisperse star‐like polymers are confronted with the theoretical predictions and with previously published simulations studies employing generic bead‐spring coarse‐grained models, with the aim to fill the gap between the systems studied experimentally and computationally.

中文翻译：

---

原子模拟研究聚苯乙烯和聚环氧乙烷星形聚合物熔体的尺寸和形状特征

在这里，原子分子动力学模拟用于解决不同化学作用对星形聚合物形态，尺寸和形状特征的影响。探讨了化学细节和特征（如堆积或柔韧性）对星形聚合物熔体结构特性的作用。研究了两种对称的非缠结均聚物星，第一种由无规立构聚苯乙烯（PS）组成，第二种由聚环氧乙烷（PEO）组成。星形功能f（即臂数）从f  = 1（线性链）到f = 32，并且形状和尺寸特征报告为该主变量的函数。单分散星状聚合物的结果面临理论预测和先前发表的使用通用珠弹簧粗粒模型的模拟研究，目的是填补实验和计算研究的系统之间的空白。