Atomistic simulation of surface functionalization on the interfacial properties of graphene-polymer nanocomposites
Wang, Mingchao, Lai, Zheng Bo, Galpaya, Dilini, Yan, Cheng, Hu, Ning, & Zhou, Limin (2014) Atomistic simulation of surface functionalization on the interfacial properties of graphene-polymer nanocomposites. Journal of Applied Physics, 115(12), p. 123520.
Graphene has been increasingly used as nano sized fillers to create a broad range of nanocomposites with exceptional properties. The interfaces between fillers and matrix play a critical role in dictating the overall performance of a composite. However, the load transfer mechanism along graphene-polymer interface has not been well understood. In this study, we conducted molecular dynamics simulations to investigate the influence of surface functionalization and layer length on the interfacial load transfer in graphene polymer nanocomposites. The simulation results show that oxygen-functionalized graphene leads to larger interfacial shear force than hydrogen-functionalized and pristine ones during pull-out process. The increase of oxygen coverage and layer length enhances interfacial shear force. Further increase of oxygen coverage to about 7% leads to a saturated interfacial shear force. A model was also established to demonstrate that the mechanism of interfacial load transfer consists of two contributing parts, including the formation of new surface and relative sliding along the interface. These results are believed to be useful in development of new graphene-based nanocomposites with better interfacial properties.
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|Item Type:||Journal Article|
|Keywords:||Graphene, Nanocomposite, Functionalization, Pull-out test, Load transfer|
|Subjects:||Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MATERIALS ENGINEERING (091200) > Composite and Hybrid Materials (091202)
Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MECHANICAL ENGINEERING (091300) > Numerical Modelling and Mechanical Characterisation (091307)
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2014 AIP Publishing LLC|
|Deposited On:||25 Mar 2014 01:34|
|Last Modified:||27 Jan 2016 09:45|
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