Dendritic brushes under good solvent conditions: a simulation study.
Dendritic brushes under good solvent conditions: a simulation study.
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DOI：
10.1021/la3039957
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发表时间：
2012-11
期刊：
影响因子：
--
通讯作者：
L. Gergidis;A. Kalogirou;C. Vlahos
中科院分区：
文献类型：
--
作者：
L. Gergidis;A. Kalogirou;C. Vlahos
用布朗动力学方法研究了树枝状聚合物形成的第三代聚合物刷子的结构特性。计算了聚合物单元、自由端、树枝质心和每个树枝生成的单元的分布，以及理解电刷内部分层所需的回转半径。前人对第一代树枝刷的自洽场理论数值模拟表明，在高嫁接密度下，明显存在两种种群，一种是具有弱伸展间隔子的短树枝，另一种是具有强伸展间隔子的高树枝。这些布朗动力学计算提供了一张更复杂的树枝刷子图，揭示了不同种群的短、高，在某些情况下中等高度的树枝，取决于树枝的世代和间隔物的长度。枝晶刷的高度和跨度与接枝密度和其他参数的比例关系与已有的好溶剂理论结果符合得很好。
The structural properties of polymer brushes, formed by dendron polymers up to the third generation, were studied by means of Brownian dynamics simulations for the macroscopic state of good solvent. The distributions of polymer units, of the free ends, of the dendrons centers of mass, and of the units of every dendritic generation and the radii of gyration necessary for the understanding of the internal stratification of brushes were calculated. Previous self-consistent field theory numerical simulations of first-generation dendritic brushes suggested that at high grafting densities two kinds of populations are evident, one of short dendrons having weakly extended spacers and another with tall dendrons having strongly stretched spacers. These Brownian dynamics calculations provided a more complicated picture of dendritic brushes, revealing different populations of short, tall, and in some cases intermediate height dendrons, depending on the dendron generation and spacer length. The scaling dependence of the height and the span of the dendritic brush on the grafting density and other parameters were found to be in good agreement with existing theoretical results for good solvents.