Network structure and properties of crosslinked bio-based epoxy resin composite: An in-silico multiscale strategy with dynamic curing reaction process

Giant

Mo Xie¹  Yao-Hong Xue²  Chi-Xin Liang³  Zhong-Yan Zhang³  Yan Wang³  Han-Lin Gan³  Hong Liu³  Ji-Yuan Xing⁴ 

[1] College of Chemistry and Materials Science, Guangdong Provincial Key Laboratory of Functional Supramolecular Coordination Materials and Applications, Jinan University, Guangzhou, Guangdong 510632, People's Republic of China;Information Science School, Guangdong University of Finance and Economics, Guangzhou, Guangdong 510320, People's Republic of China;Key Laboratory of Theoretical Chemistry of Environment Ministry of Education, School of Chemistry, South China Normal University, Guangzhou, Guangdong 510006, People's Republic of China;State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, People's Republic of China;

关键词: Epoxy resin composites;    Curing reaction;    Reverse mapping;    Multiscale simulations;    Polymers;   

DOI  :  

来源: DOAJ

【 摘 要 】

A multiscale simulation strategy was proposed to study the curing reaction on the network formation and corresponding mechanical properties of a bio-based epoxy resin composite. The crosslinking process of the system to form an epoxy network structure was reproduced on the mesoscopic scale by the dissipative particle dynamics simulation coupled with a curing reaction model. The density functional theory (DFT)-based method, IRC and relaxed potential energy surface scanning calculations were combined with the reverse mapping operations in order to improve the overall quality the reverse mapped structures. Finally, molecular dynamics simulations were performed on the atomistic level to analyze the mechanical properties, the volume shrinkage and the glass transition of the bio-based epoxy resin system, etc. This multiscale simulation strategy can provide as a possible investigation scheme for the subsequent improvement and design of bio-based epoxy resin composite materials.

【 授权许可】

Unknown