Zhao Ruiqi, Wang Yu, Gong Xinglong
CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, CAS Center for Excellence in Complex System Mechanics, University of Science and Technology of China, Hefei, Anhui 230027, People's Republic of China.
Phys Chem Chem Phys. 2020 Feb 19;22(7):3897-3905. doi: 10.1039/c9cp06314e.
The effect of the interaction strength between hard segments (soft segments) and nanofillers on the morphology and viscoelastic mechanical properties of nanocomposites based on hard-soft block copolymers was studied by adopting molecular dynamics simulations. The morphologies of the models studied in this work could be classified into three types, each with distinct mechanical properties. The Payne effect and reinforcement of G' were successfully reproduced. Two mechanisms responsible for the viscoelastic behaviours were proposed, including damage of hard domains and desorption of polymer chains from the nanofillers. Further, the evolution of the polymer-nanofiller interface and hard domains was examined by monitoring the energy, snapshots, and corresponding microstructure parameters during deformation. The damage of hard domains was in the form of transforming from the compact state to the loose state.
采用分子动力学模拟研究了硬段（软段）与纳米填料之间的相互作用强度对基于硬-软嵌段共聚物的纳米复合材料的形态和粘弹性力学性能的影响。本研究中所研究模型的形态可分为三种类型，每种类型具有不同的力学性能。成功再现了佩恩效应和储能模量G'的增强。提出了两种负责粘弹性行为的机制，包括硬域的破坏和聚合物链从纳米填料上的解吸。此外，通过监测变形过程中的能量、快照和相应的微观结构参数，研究了聚合物-纳米填料界面和硬域的演变。硬域的破坏表现为从致密状态转变为松散状态。
