Open AccessInterfacial interaction mechanism of graphene/phenolic resin composites: A molecular dynamics study
Author(s) -
Cheng Bian,
Niu Yan,
Guocheng Zhu,
Hanyang Qu,
Yijun Guan,
H Y Li,
Tao Luan,
Jixian Gong
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1765/1/012005
Subject(s) - graphene , oxide , materials science , molecular dynamics , composite material , hydrogen bond , layer (electronics) , thermal , molecule , nanotechnology , chemistry , computational chemistry , organic chemistry , thermodynamics , metallurgy , physics
The outstanding thermal and mechanical properties of graphene/phenolic resin (G/PR) composites are largely related with the interfacial interactions. The interfacial properties of the G/PR composites were studied with molecular dynamics method, based on dozens of G/PR and graphene oxide/PR (GO/PR) interface models. The results showed that, p-π/π-π and hydrogen bond interactions are the main interactions between the G/PR and GO/PR interfaces, respectively. Strong interfacial interactions were formed between the crosslinked PRs and GO layer grafted with oxygen-containing groups. The obtained results will be beneficial to guide the design and preparation of G/PR composites with special performances.