A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova St. 28, Moscow 119991, Russia.
Moscow Institute of Physics and Technology, National Research University, Institutskiy per. 9, Dolgoprudny 141701, Russia.
Molecules. 2022 Dec 4;27(23):8535. doi: 10.3390/molecules27238535.
A single spherical nanoparticle coated with a densely grafted layer of an amphiphilic homopolymer with identical A-graft-B monomer units was studied by means of coarse-grained molecular dynamics. In solvent, selectively poor for mainchain and good for pendant groups; the grafted macromolecules self-assemble into different structures to form a complex pattern on the nanoparticle surface. We distinguish hedgehog, multipetalar, chamomile, and densely structured shells and outline the area of their stability using visual analysis and calculate aggregation numbers and specially introduced order parameters, including the branching coefficient and relative orientation of monomer units. For the first time, the branching effect of splitting aggregates along with the distance to the grafting surface and preferred orientation of the monomer units with rearrangements of the dense compacted shell was described. The results explain the experimental data, are consistent with the analytical theory, and are the basis for the design of stimulus-sensitive matrix-free composite materials.
采用粗粒化分子动力学方法研究了单球形纳米粒子，其表面覆盖着一层密度接枝的两亲性均聚物，具有相同的 A-接枝-B 单体单元。在溶剂中，对主链选择性差但对支链基团选择性好；接枝大分子自组装成不同的结构，在纳米粒子表面形成复杂的图案。我们区分了刺猬、多足、甘菊和密集结构的壳，并通过视觉分析确定它们的稳定区域，计算聚集数和特别引入的序参数，包括支化系数和单体单元的相对取向。首次描述了沿接枝表面的距离分裂聚集的支化效应以及单体单元的优先取向与密集紧凑壳的重排。研究结果解释了实验数据，与分析理论一致，为设计刺激敏感无基质复合材料奠定了基础。
