纳米粒子表面接枝聚合物结构设计与复合物性能优化

为明晰聚合物纳米复合材料中纳米粒子在聚合物基底中分散性和稳定性的调控问题，我们拟利用多尺度计算机模拟方法，首先发展更为客观和真实的、可以反映活性聚合反应化学细节的粗粒化反应模型。利用此模型针对影响纳米粒子稳定性的各个层次上的问题展开研究，如grafting to方法中纳米粒子表面配体链数目的分布情况，配体链的多分散性对改性纳米粒子稳定性的影响，以及双峰聚合物刷接枝的纳米粒子的制备路线和分散性机理等问题。本项目的研究可为实验上设计新型功能性聚合物纳米复合材料提供可靠的理论指导。

For clarifying the regulating factors on dispersiton and stabilization of nanoparticles in the polymer nanocomposite, we mean to use multiscale simulation method, to first develop an appropriate coarse-grained reactive model by accurately representing the chemical details of the underlying polymer systems. Then this reactive model will be applied to study the factors that affect the stability of nanoparticles in the polymer matrix. For example, the number distribution of polymer chains grafted on the nanoparticles by "grafting to" method, the influence of polydispersity of ligand chains on stability of nanoparticles, and the preparation route of nanoparticles grafted by bimodal polymer brushes as well as the mechanism of its dispersion in polymer matrix, etc. This project will provide reliable theoretical guideline for the experimentalists to design the new functional polymer nanocomposite material.