School of Computer Science and Technology, Changchun University of Science and Technology, Changchun, 130022, China.
Phys Chem Chem Phys. 2018 Jul 11;20(27):18400-18409. doi: 10.1039/c8cp02905a.
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.
通过粗粒化分子动力学模拟结合我们的随机反应模型研究了通过接枝到策略制备的接枝聚合物链的纳米粒子（NPs）。模拟了涉及多个单个 NPs 的系统，所有 NPs 的接枝到过程同时被诱导，因此在同一 NP 上以及在相邻的 NPs 之间的链生长竞争都被自然考虑。我们的结果表明，与单体尺寸相比，在 NP 尺寸的优化范围内，引发剂位点最容易被诱导。此外，当引发剂密度较高时，稀疏长链对最短线或引发剂的屏蔽效应显然会导致链的极不均匀分布。我们还采用了通过接枝到策略制备的代表性聚合物接枝 NP 来研究 NP 之间的平均力势能，以便在制备聚合物纳米复合材料期间可以普遍预测此类聚合物接枝 NP 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接枝到过程中链分散性的原因，并为更好的设计和提高聚合物纳米复合材料的性能提供指导。
