Bačová Petra, Mintis Dimitris G, Gkolfi Eirini, Harmandaris Vagelis
Computation-Based Science and Technology Research Center, The Cyprus Institute, 20 Constantinou Kavafi Str., Nicosia 2121, Cyprus.
Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-70013 Heraklion, Crete, Greece.
Polymers (Basel). 2021 Apr 1;13(7):1114. doi: 10.3390/polym13071114.
We present an atomistic molecular dynamics study of self-assembled mikto-arm stars, which resemble patchy-like particles. By increasing the number of stars in the system, we propose a systematic way of examining the mutual orientation of these fully penetrable patchy-like objects. The individual stars maintain their patchy-like morphology when creating a mesoscopic (macromolecular) self-assembled object of more than three stars. The self-assembly of mikto-arm stars does not lead to a deformation of the stars, and their shape remains spherical. We identified characteristic sub-units in the self-assembled structure, differing by the mutual orientation of the nearest neighbor stars. The current work aims to elucidate the possible arrangements of the realistic, fully penetrable patchy particles in polymer matrix and to serve as a model system for further studies of nanostructured materials or all-polymer nanocomposites using the mikto-arm stars as building blocks.
我们展示了一项关于自组装多臂星型分子的原子分子动力学研究，这些多臂星型分子类似于补丁状颗粒。通过增加系统中星型分子的数量，我们提出了一种系统的方法来研究这些完全可穿透的补丁状物体的相互取向。当形成由三颗以上星型分子组成的介观（大分子）自组装物体时，单个星型分子保持其补丁状形态。多臂星型分子的自组装不会导致星型分子变形，其形状仍保持球形。我们在自组装结构中识别出了特征亚单元，这些亚单元因最近邻星型分子的相互取向不同而有所差异。当前的工作旨在阐明实际的、完全可穿透的补丁状颗粒在聚合物基体中的可能排列方式，并作为一个模型系统，用于进一步研究以多臂星型分子为构建块的纳米结构材料或全聚合物纳米复合材料。
