Contribution of oxygen functional groups in graphene to the mechanical and interfacial behaviour of nanocomposites: Molecular dynamics and micromechanics study
- Authors
- Yang, Seunghwa; Shin, Hyunseong; Cho, Maenghyo
- Issue Date
- Jan-2021
- Publisher
- Elsevier Ltd
- Keywords
- Graphene oxide; Molecular dynamics simulation; Nanocomposites; Surface roughness
- Citation
- International Journal of Mechanical Sciences, v.189
- Journal Title
- International Journal of Mechanical Sciences
- Volume
- 189
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/52084
- DOI
- 10.1016/j.ijmecsci.2020.105972
- ISSN
- 0020-7403
1879-2162
- Abstract
- Based on the results of molecular dynamics (MD) simulations and a mean-field micromechanics model, we report on some positive contributions of the oxygen functional groups in single-layer graphene oxide (GO) to the mechanical and interfacial properties of polyethylene (PE)/graphene nanocomposites. As the epoxide and hydroxyl group degrade the mechanical properties of single-layer graphene, clear degradations in the longitudinal Young's and in-plane shear moduli are observed when the deformation of graphene is involved in the loading of the nanocomposite unit cells. However, a significant improvement in the longitudinal shear modulus of nanocomposites is predicted. By comparing the MD simulation results with double-inclusion (D-I) model predictions, contributions of the interphase zone and the interfacial stiffening effect to the elasticity of nanocomposites are again confirmed. Finally, we demonstrate a novel evolution of the out-of-plane normal stress and longitudinal shear stress in single-layer GO arising from its interaction with the surrounding PE matrix via atomic virial stress. © 2020
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Collections - College of Engineering > School of Energy System Engineering > 1. Journal Articles
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