Molecular Simulation of Electron Traps in Epoxy Resin/Graphene Oxide Nanocomposites

• Published in: Polymers Vol. 14; no. 19; p. 4208
• Main Authors: Zhang, Xuanning, Xu, Hao, Liang, Yanyu, Chen, Geng, Wu, Shaocong, Hao, Guohui, Tu, Youping, Wang, Cong, Xu, Yongsheng, Ruan, Haoou
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01-10-2022; MDPI
• Subjects: Affinity; Composite materials; Curing; Dielectric properties; Electric fields; Electron affinity; electron affinity energy; Electron transfer; electron trap; Electron traps; Electrons; Energy; epoxy resin; Epoxy resins; Graphene; Graphical user interface; Graphite; Insulation; interface; Mathematical analysis; Molecular chains; nano graphene oxide; Nanocomposites; Polymers; Quantum chemistry
• ISSN: 2073-4360; 2073-4360
• DOI: 10.3390/polym14194208

Trapped space charges in epoxy composite distort the electric field, which will induce the failure of the insulation system, and nano graphene oxide may inhibit the curing behavior of epoxy resin matrix. This paper analyzes how the two interfaces affect the electron traps of epoxy resin/graphene oxide systems with different nanofiller contents. The electron affinity energy of epoxy resin matrix and nano filler molecules in the epoxy resin/graphene oxide system is calculated based on quantum chemistry. It is found that nano graphene oxide has a strong electron affinity energy and is easier to capture electrons. Then the influence of the interface formed by the epoxy resin matrix and the nano graphene oxide on the electron transfer ability is calculated. The epoxy resin matrix contains the electron transfer ability of interfaces formed by nano graphene oxide and the molecular chain is different from that of unreacted molecules. The results can provide a reference for the modification of epoxy resin/graphene oxide nanocomposites.