Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study
Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study
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通过接枝策略制备聚合物接枝纳米颗粒：计算机模拟研究
DOI：
10.1039/c8cp02905a
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发表时间：
2018
影响因子：
3.3
通讯作者：
Xue Yao-Hong
中科院分区：
文献类型：
--
作者：
Li Long;Han Cheng;Xue Yao-Hong;Xu Dan;Xing Ji-Yuan;Liu Hong;Xue Yao-Hong
通过粗粒度分子动力学模拟结合随机反应模型研究了纳米颗粒（NPs）与聚合物链的接枝反应。一个系统，涉及多个单独的NP，与嫁接从所有的NP同时诱导的过程中，进行了模拟，使链增长竞争相同的NP，以及相邻的NP之间，都自然地考虑。我们的研究结果意味着，应该有一个优化的NP大小的范围内，相比，单体的大小，其中引发剂的网站是最容易诱导。此外，当引发剂密度高时，稀疏的长链对大多数短链或引发剂的屏蔽效应明显地产生极无偏的链分布。我们还采用了通过接枝策略制备的代表性聚合物束缚纳米粒子来研究纳米粒子之间平均力的潜力，以便在聚合物纳米复合材料的制备过程中可以普遍预测这种聚合物接枝纳米粒子在聚合物基体中的分散和稳定能力。我们的研究有助于阐明在接枝过程中链分散性的原因，可以作为更好的设计和提高聚合物纳米复合材料的性能的指导。
Nanoparticles (NPs) grafted with polymer chains prepared via a grafting-from strategy are studied through coarse-grained molecular dynamics simulations combined with our stochastic reaction model. A system involving multiple individual NPs, with grafting-from processes for all the NPs induced simultaneously, is simulated, so that chain growth competition on the same NP, as well as between neighbouring NPs, are both naturally considered. Our results imply that there should be an optimized range of NP sizes, as compared to monomer size, in which initiator sites are most easily induced. Besides, when the initiator density is high, a shielding effect from the sparse long chains on the most short chains or initiators evidently yields an extremely unbiased distribution of chains. We also adopt a representative polymer-tethered NP prepared via a grafting-from strategy to study the potential of mean force between NPs, so that the dispersion and stabilization abilities of such polymer-grafted NPs in a polymer matrix can be generally predicted during the preparation of polymer nanocomposite materials. Our study helps to elucidate the cause of chain dispersity during the grafting-from process and could act as a guide for better design and to improve the performance of polymer nanocomposites.