文献类型：期刊文献

英文题名：Microstructure effects on mechanical properties of network-forming polymer systems: An atomistic simulation study

作者：Wang, Xuan[1,2];Song, Xianyu[3];Tang, Weiqiang[1,2];Zhao, Shuangliang[1,2,4];Xu, Xiaofei[1,2]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]Chongqing Three Gorges Univ, Chongqing Key Lab Water Environm Evolut & Pollut C, Chongqing 404020, Peoples R China;[4]Guangxi Univ, Sch Chem & Chem Engn, Guangxi Key Lab Petrochem Resource Proc & Proc Int, Nanning 530004, Peoples R China

年份：2023

卷号：280

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20232514267090);WOS:【SCI-EXPANDED(收录号:WOS:001032278000001)】；

基金：This work is supported by the National Natural Science Foundation of China with Nos. 22108070, 22178072 and 22108022. W.T. ac-knowledges the supporting by the Young Elite Scientists Sponsorship Program in CAST (No. 2022QNRC001) .

语种：英文

外文关键词：Polymer network; Network dynamics; Mechanical properties; Polymer matrix viscoelasticity; Molecular dynamics

摘要：The coupling mechanism of chain entanglement and crosslinking remains unelucidated at the atomic scale. The network-forming dynamics and mechanical properties of pure-entangled matrix (PEM) and crosslinked & entangled matrix (CEM) were explored using all-atomic molecular dynamics simulations. The generation of side chains and local networks significantly affects the mechanical properties. For the PEM, as the reaction degree (r) increased, the dominant factor affecting the mechanical properties of materials changed from the movement of the main chain to entanglement. For the CEM, as r increased, the system first produced a local cross-linked structure and then formed a complete matrix. At extremely large strain, the CEM directly ruptured; the PEM showed a strain-hardening behavior before the final rupture because of the re-distribution of chain entangle-ments. The PEM and CEM exhibited almost the same elasticity but demonstrated a large difference in viscosity owing to the presence of long side chains in the CEM.