文献类型：期刊文献

英文题名：Understanding the structure-property relationship of anhydride-cured epoxidized vegetable oils: Modeling and molecular dynamics simulation

作者：Tang, Qiuyu[1];Jiang, Jie[1,3];Li, Jinjin[1];Zhao, Ling[1,2];Xi, Zhenhao[1,2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Shanghai Key Lab Multiphase Mat Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai Key Lab Adv Polymer Mat, Shanghai 200237, Peoples R China

年份：2024

卷号：312

外文期刊名：POLYMER

收录：;EI(收录号：20243817045598);WOS:【SCI-EXPANDED(收录号:WOS:001362859100001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (Grant Nos. 21978089, 22308098) , the Program of Shanghai Academic/Technology Research Leader (Grant No. 21XD1433000) , and Key Research and Development Program of Xin-jiang Uygur Autonomous Region (Grant No. 2022B01032) .

语种：英文

外文关键词：Epoxidized vegetable oil; MD simulation; Thermosets; Curing pathways

摘要：The development of high-performance thermosetting resins derived from epoxidized vegetable oil (EVO) has received significant attention in terms of the development of low-carbon economies. In this work, the all-atomic cross-linked models of anhydride-cured EVO were constructed and five cross-linking pathways involving distinct cure reactions were considered in the modelling process. The evolution of the number of distinct cure reactions and reactive groups of the cross-linked network under each pathway were monitored. The effects of the type of cure reaction, cure reaction probability, epoxy functionality of monomer, molar ratio of anhydride to epoxy, and anhydride structure on mass density, gelation transition, bulk properties, thermal properties, and mechanical properties of EVO-based thermosets were investigated in detail. The results show that the network exhibited minor difference in cure reactions but apparent thermo-mechanical properties of the thermosets. Etherification of epoxy groups and dehydration condensation caused the unfavorable thermo-mechanical properties. The glass transition temperature (Tg) is most affected by the molar ratio of anhydride to epoxy; whereas the Young's modulus is sensitive to the epoxy functionality of monomer. It is expected that the current work provides deep insights into the network formation and performance development of anhydride-cured EVO thermosets.