The selectivity of nanoparticles for polydispersed ligand chains during the grafting-to process: a computer simulation study†,Physical Chemistry Chemical Physics

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The selectivity of nanoparticles for polydispersed ligand chains during the grafting-to process: a computer simulation study†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-12-21 00:00:00 , DOI: 10.1039/c7cp07818h
Ji-Yuan Xing _{1,

2,

3,

4,

5} , Zhong-Yuan Lu _{1,

2,

3,

4,

5} , Hong Liu _{1,

2,

3,

4,

5} , Yao-Hong Xue _{5,

6,

7,

8}

Affiliation

By constructing a grafting-to reaction model of polydispersed polymer chains to bind onto nanoparticles (NPs), we elucidate the changes of grafting density, polydispersity index and chain length distribution of grafted ligand chains as a dependent of the feeding polymer chains. Our study shows a linear dependence of the grafting density on the average chain length of the feeding polymers. We also clearly demonstrate the NP's selectivity of short chains in the later stage of the reaction. Our results also show that the polydispersity of the ligand chains on each individual NP is commonly higher than that of the feeding polymer chains. Furthermore, the simulations imply that polydispersed polymer chains are more easily bound during the grafting-to process compared to monodispersed chains. Thus, relatively higher polydispersity of feeding polymer chains are beneficial to promoting the grafting density of NPs. Our study helps to elucidate the cause of chain polydispersity and could act as a guide to finely regulate the polydispersity of ligand chains on nanoparticles.

中文翻译：

接枝过程中纳米粒子对多分散配体链的选择性：计算机模拟研究†

通过构建多分散的聚合物链结合到纳米颗粒（NPs）上的嫁接反应模型，我们阐明了接枝配体链的接枝密度，多分散指数和链长分布的变化，这取决于进料聚合物链。我们的研究表明接枝密度对进料聚合物平均链长的线性依赖性。我们还清楚地证明了在反应的后期，NP对短链的选择性。我们的结果还表明，每个单个NP上配体链的多分散性通常高于进料聚合物链的多分散性。此外，模拟结果表明，与单分散链相比，多分散聚合物链在接枝过程中更容易结合。因此，进料聚合物链的相对较高的多分散性有利于提高NP的接枝密度。我们的研究有助于阐明链多分散性的原因，并可作为精细调节纳米颗粒上配体链多分散性的指南。

更新日期：2017-12-21

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