Network structure and properties of crosslinked bio-based epoxy resin composite: An in-silico multiscale strategy with dynamic curing reaction process
Yan Wang,
Han-Lin Gan,
Chi-Xin Liang,
Zhong-Yan Zhang,
Mo Xie,
Ji-Yuan Xing,
Yao-Hong Xue,
Hong Liu
Affiliations
Yan Wang
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
Han-Lin Gan
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
Chi-Xin Liang
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
Zhong-Yan Zhang
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
Mo Xie
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
Ji-Yuan Xing
State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, People's Republic of China
Yao-Hong Xue
Information Science School, Guangdong University of Finance and Economics, Guangzhou, Guangdong 510320, People's Republic of China
Hong Liu
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; Corresponding author.
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.
