Mechanical and Viscoelastic Properties of Polymer-Grafted Nanorod Composites from Molecular Dynamics Simulation

• DOI: 10.1021/acs.macromol.8b00183
• Publication Date: 2018-03-28T19:22:52Z
• Authors: Jianxiang Shen; Xue Li; Liqun Zhang; Xiangsong Lin; Haidong Li; Xiaojun Shen; Venkat Ganesan; Jun Liu
• Keywords: 01 natural sciences; 0104 chemical sciences

An understanding of the structure–property relationship in polymer/nanorod (NR) nanocomposites is of fundamental importance in designing and fabricating polymer nanocomposites (PNCs) with desired properties. Here, we study the structural, mechanical, and viscoelastic properties of polymer-grafted NR filled PNCs, using coarse-grained molecular dynamics simulation. The mechanical reinforcement efficiency is found to be determined by the NR/polymer interfacial properties, which are in turn modulated by the grafting density, the grafted chain length, and the graft–matrix interaction strength. By systematically analyzing the evolution of the polymer-grafted NRs during mechanical deformation, we find that the NRs aligning side by side with each other do not contribute much to the mechanical reinforcement. Simulation results also indicate that the strain-dependent viscoelastic behavior (the Payne effect) originates from the failure of the local filler network and, especially, NR clusters constructed via site-to-...