School of Computer Science and Technology, Changchun University of Science and Technology, Changchun, 130022, China.
Phys Chem Chem Phys. 2013 Oct 7;15(37):15356-64. doi: 10.1039/c3cp51960k.
The polymer-grafted nanoparticles prepared by the surface-initiated polymerization induced from the spherical surface is studied by coarse-grained molecular dynamics simulations combined with the stochastic reaction model. The coupling effect of the initiator density and the grafting surface curvature is mainly investigated. The confinement degree greatly changes with the grafting surface curvature, thus the initiation efficiency, the grafted chain polydispersity, as well as the chain mass distribution show great dependence on the surface curvature. The results reveal that preparing the nanoparticle with desired size (i.e., grafting surface curvature) is crucial for control of the grafted chain polydispersity and even its dispersion in the polymer matrix. Our studies shed light on better design of grafted nanoparticles and better control of dispersion in polymer matrices for improving the performance of polymer nanocomposite materials.
采用粗粒化分子动力学模拟结合随机反应模型研究了从球形表面引发的表面引发聚合制备的聚合物接枝纳米粒子。主要研究了引发剂密度和接枝表面曲率的耦合效应。限制程度随接枝表面曲率的变化而显著变化，因此引发效率、接枝链的多分散性以及链质量分布对表面曲率有很大的依赖性。结果表明，制备具有所需尺寸（即接枝表面曲率）的纳米颗粒对于控制接枝链的多分散性甚至其在聚合物基体中的分散性至关重要。我们的研究为更好地设计接枝纳米粒子和更好地控制聚合物基质中的分散性以提高聚合物纳米复合材料的性能提供了思路。
