Bačová Petra, Glynos Emmanouil, Anastasiadis Spiros H, Harmandaris Vagelis
ACS Nano. 2019 Feb 26;13(2):2439-2449. doi: 10.1021/acsnano.8b09374. Epub 2019 Feb 15.
Heterogeneous polymer-based nanoparticles comprise a very promising family of materials for a broad range of applications. Here, we present a detailed study of structural heterogeneities in nanostructured single-molecule nanoparticles in various environments by means of atomistic molecular dynamics simulations. The nanoparticles consist of mikto-arm star copolymers with two types of chemically incompatible arms, namely poly(ethylene oxide) (PEO) and polystyrene (PS), (PS) ,(PEO) , where n is the number of arms. The immiscibility between the two components gives rise to intramolecularly nanostructured particles. The nanostructured objects resemble either "Janus-like" or "patchy-like" particles, depending on the number or the length of the arms (or both) as well as the interaction with the surrounding medium. The degree of intramolecular heterogeneity increases with increasing number of arms and with decreasing affinity of star components to the polymer host. We provide a detailed analysis of the internal structure of the star-shaped particles, focusing on the intramolecular packing and the spatial arrangement of the arms. The results of our study can be used to design heterogeneous, internally nanostructured particles with two phases of distinct static properties for challenging specific applications of next-generation materials.
基于聚合物的异质纳米颗粒是一类非常有前途的材料，可用于广泛的应用。在此，我们通过原子分子动力学模拟，对纳米结构单分子纳米颗粒在各种环境中的结构异质性进行了详细研究。这些纳米颗粒由具有两种化学不相容臂的米克托臂星形共聚物组成，即聚环氧乙烷（PEO）和聚苯乙烯（PS），（PS），（PEO），其中n是臂的数量。两种组分之间的不相容性导致分子内形成纳米结构颗粒。根据臂的数量或长度（或两者）以及与周围介质的相互作用，这些纳米结构物体类似于“类雅努斯”或“类补丁”颗粒。分子内异质性程度随着臂数量的增加以及星形组分与聚合物主体亲和力的降低而增加。我们对星形颗粒的内部结构进行了详细分析，重点关注分子内堆积和臂的空间排列。我们的研究结果可用于设计具有两个具有不同静态特性相的异质、内部纳米结构颗粒，以满足下一代材料具有挑战性的特定应用需求。
