▎ 摘　　要

Mechanical properties of polyvinyl alcohol (PVA) are of essential importance to the practical application. Much effort has been done to further improve the properties of PVA by modifiers. However, in-depth insight into the role of the modifiers in the properties of PVA at a molecular level still remains rare. Therefore, the Glass transition temperature (Tg) and mechanical properties of PVA, PVA/graphene oxide (GO) and PVA/TRIS functionalized graphene oxide (Tris-GO) are investigated by molecular dynamics (MD) simulation. The results indicate the volume of PVA, PVA/GO and PVA/Tris-GO regularly varies with temperature. The PVA/Tris-GO show a higher Tg compared to the PVA/GO owing to stronger hydrogen bonding interactions. The Young's modulus, Shear modulus and Cauchy pressure of PLA/Tris-GO nanocomposites are enhanced by 50%, 46%, and 40% at 2.5 wt% addition amount of Tris-GO. In addition, the introduction of Tris-GO can significantly reduce the mobility and flexibility of the PVA chains in the PVA/Tris-GO. The binding energy between PVA and Tris-GO is larger than that between PVA and GO, which leads to the improved mechanical properties of the PVA/Tris-GO. These simulation results provide a better understanding of the thermomechanical mechanism of PVA/Tris-GO nanocomposites, and an effective guidance for improving their mechanical properties. (C) 2021 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).