Atomistic simulation of surface functionalization on the interfacial properties of graphene-polymer nanocomposites

M. C. Wang, Z. B. Lai, D. Galpaya, C. Yan, N. Hu, Li Min Zhou

Research output: Journal article publicationJournal articleAcademic researchpeer-review

53 Citations (Scopus)


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.
Original languageEnglish
Article number123520
JournalJournal of Applied Physics
Issue number12
Publication statusPublished - 28 Mar 2014

ASJC Scopus subject areas

  • General Physics and Astronomy


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