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

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.
Authors:
; ; ;  [1] ;  [2] ;  [3]
  1. School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology, 2 George Street, G.P.O. Box 2434, Brisbane (Australia)
  2. Department of Engineering Mechanics, College of Aerospace Engineering, Chongqing University, Chongqing (China)
  3. Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong (China)
Publication Date:
OSTI Identifier:
22271119
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPOSITE MATERIALS; COMPUTERIZED SIMULATION; GRAPHENE; INTERFACES; LAYERS; MATRIX MATERIALS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; OXYGEN; POLYMERS; SURFACES