摘要
针对聚合物纳米复合材料,系统综述了计算机模拟技术(分子动力学模拟)在纳米颗粒的分散与聚合物-纳米颗粒界面作用取得的成果与进展,包括不同形状纳米颗粒在聚合物基体的分散机理、相行为与微观结构、纳米颗粒对分子链构象的影响(分子链均方回转半径的变化)、分子链在纳米颗粒表面结构(取向与排列)、分子链与纳米颗粒界面作用能、界面区分子链活动性与纳米颗粒形成的网络结构.为构建聚合物纳米复合材料的组成、结构与性能之间的关系,提出了3个模拟方面的挑战,包括发展长时间跨尺度计算机模拟技术、建立准确模拟材料力学性能的方法与导电导热功能性的模拟.
With regard to polymer nanocomposites （PNCs）, here we systematically review the achievement and progress of dispersion of nanoparticles （NPs） and the interracial interaction between polymer-NPs through computational simulation technique, including the dispersion mechanism （four categories：depletion attraction leading to contact aggregation; segment level tight particle bridging; steric stabilization due to thermodynamically stable ＂adsorbed bound polymer layers＂; ＂tele-bridging＂ where distinct adsorbed layers coexist with longer range bridging effect） ,phase behavior and the micro-structure of various shapes of NPs in the polymer matrices,the effect of the NPs on the chain conformation （ the change of the mean squared radius of gyration of polymer chains） ,the chain structure on the surface of the NPs （ orientation and alignment） , the interfacial interaction between polymer chains and NPs,and the chain translational and rotational dynamics in the interracial regions between polymer and NPs, and the network structure formed via NPs. These simulated results serve a basis for further designing and fabricating PNCs with excellent properties. To comprehensively construct the relation between the component,structure and property of PNCs,we put forward three simulation challenges,including developing the simulation technique at long time and large length scales, establishing the accurate approaches to simulate the mechanical properties and functional properties such as thermal and electrical conduetivities.
出处
《高分子学报》
SCIE
CAS
CSCD
北大核心
2016年第8期1048-1061,共14页
Acta Polymerica Sinica
关键词
聚合物
纳米粒子
界面
分散
增强
模拟
Polymer, Nanoparticles, Interface, Dispersion, Reinforcement, Simulation
