文献类型：期刊文献

英文题名：Promoting Cross-Link Reaction of Polymers by the Matrix-Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers

作者：Huang, Xin[1,2];Wang, Xuan[1,2];Wang, Qijun[1,2];Xu, Xiaofei[1,2];Zhao, Shuangliang[1,2,3,4]

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]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc Int, Nanning 530004, Peoples R China;[4]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

年份：2024

卷号：128

期号：22

起止页码：5534

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20242216175152);WOS:【SCI-EXPANDED(收录号:WOS:001231840900001)】；

语种：英文

外文关键词：Additives - Fillers - Inorganic compounds - Molecular dynamics - Polymer matrix composites - Reaction intermediates - Reaction kinetics - Stability

摘要：The matrix-filler interface effect plays an important role in determining the structural stability and mechanical properties of polymer composite materials, which remain ambiguous and need to be studied. The network-forming dynamics of poly(3,3-bis (azidomethyl) oxetane-tetrahydrofuran) (PBT) at the ammonium perchlorate (AP) surface was studied by using atomistic molecular dynamics simulation, considering the additives of curing agent toluene diisocyanate (TDI), cross-linker trimethylolpropane (TMP), and coupling agent triethanolamine (TEA). The presence of the AP surface promotes chain cross-link reaction, which is attributed to the increased production of intermediate linkers formed by TDI, TMP, and TEA. The intermediate linker has three reactive sites that can react with PBT main chains to form a cross-linked structure. Owing to the strong interaction with the AP surface, the coupling agent TEA plays a dominant role in forming the intermediate linker. At the early stage of network forming (reaction ratio r < 30%), the AP surface adsorbs TEA, which leads to a maximum contact density to PBT. As r increases to 60%, the density of intermediate linkers near the AP surface reaches a maximum value. Consequently, the chain cross-link reactions between the intermediate linker and PBT main chains are enhanced as r > 60%. This work explains the micromechanism of the promotion of chain cross-link reaction by the interface effect and provides important insights on designing polymer materials with high mechanical properties.