Journal
CARBON
Volume 118, Issue -, Pages 66-77Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2017.03.021
Keywords
Nanocomposites; Graphene; STW defects; Density functional theory; Molecular dynamics simulation
Funding
- National Research Foundation of Korea (NRF) [2012R1A3A204884]
- Ministry of Science, ICT and Future Planning (MSIP)
- Basic Science Research Program [2014R1A1A2054798]
- Ministry of Education, Science and Technology (MEST)
- Chung-Ang University Research
- National Research Foundation of Korea [2012R1A3A2048841] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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In this study, we revealed the interfacial strengthening mechanism between a Stone-Thrower-Wales (STW) defective single layer graphene and polypropylene (PP), through a density functional theory (DFT) simulation and atomistic molecular dynamics simulations. In quantum mechanical simulation, the adhesion energy of propylene monomer on STW defective graphene is calculated with van der Waals interaction. An improved adsorption characteristic of propylene to the STW defective graphene is clearly observed, compared with a pristine counterpart. For deeper understanding of the adsorption, the electronic structure calculation and geometrical analysis of the adsorbed structures are also performed. In molecular dynamics simulation, three transversely isotropic nanocomposite unit cell structures consisting of PP and single layer graphene having a different number of STW defects are constructed. The stress-strain curves of nanocomposites according to the density of STW defects are obtained from uniaxial tension and shear tests. Since the properties of graphene itself are degraded by the STW defects, the overall stress-strain characteristics of nanocomposites involving the deformation of graphene are degraded by the addressed STW defects. However, in longitudinal shearing, where interfacial shearing between graphene and PP is involved, the STW defect can critically improve the shear load bearing capability. The increased interfacial shear load transfer is mostly attributed to the rippling of graphene at the STW defective sites, and the resultant surface roughness of graphene. (C) 2017 Elsevier Ltd. All rights reserved.
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