Kurbatov Andrey O, Balabaev Nikolay K, Mazo Mikhail A, Kramarenko Elena Yu
Faculty of Physics, Lomonosov Moscow State University, 119991 Moscow, Russia.
A. N. Nesmeyanov Institute of Organoelement Compounds RAS, 119991 Moscow, Russia.
Polymers (Basel). 2021 Feb 13;13(4):552. doi: 10.3390/polym13040552.
We studied the conformational behavior of silicon-containing dendrimers during their adsorption onto a flat impenetrable surface by molecular dynamics (MD) simulations. Four homologous series of dendrimers from the 4th up to the 7th generations were modeled, namely, two types of carbosilane dendrimers differing by the functionality of the core Si atom and two types of siloxane dendrimers with different lengths of the spacers. Comparative analysis of the fractions of adsorbed atoms belonging to various structural layers within dendrimers as well as density profiles allowed us to elucidate not only some general trends but also the effects determined by dendrimer specificity. In particular, it was found that in contrast to the carbosilane dendrimers interacting with the adsorbing surface mainly by their peripheral layers, the siloxane dendrimers with the longer -O-Si(CH)-O spacers expose atoms from their interior to the surface spreading out on it. These findings are important for the design of functional materials on the basis of silicon-containing dendrimers.
我们通过分子动力学（MD）模拟研究了含硅树枝状大分子在吸附到平坦不可穿透表面过程中的构象行为。对第4代至第7代的四个同系树枝状大分子系列进行了建模，即两种因核心硅原子官能团不同而不同的碳硅烷树枝状大分子，以及两种间隔基长度不同的硅氧烷树枝状大分子。通过对树枝状大分子内属于不同结构层的吸附原子分数以及密度分布的比较分析，我们不仅能够阐明一些一般趋势，还能揭示由树枝状大分子特异性决定的影响。特别是，发现与主要通过其外围层与吸附表面相互作用的碳硅烷树枝状大分子不同，具有较长-O-Si(CH)-O间隔基的硅氧烷树枝状大分子将其内部的原子暴露于在表面上展开的表面。这些发现对于基于含硅树枝状大分子的功能材料设计具有重要意义。
