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. 2019 Sep 2;11(9):1435.
doi: 10.3390/polym11091435.

Nano-Level Damage Characterization of Graphene/Polymer Cohesive Interface under Tensile Separation

S S R Koloor  1   2 , S M Rahimian-Koloor  3 , A Karimzadeh  4 , M Hamdi  5   6 , Michal Petrů  7 , M N Tamin  8
Affiliations

Nano-Level Damage Characterization of Graphene/Polymer Cohesive Interface under Tensile Separation

S S R Koloor et al. Polymers (Basel). .

Abstract

The mechanical behavior of graphene/polymer interfaces in the graphene-reinforced epoxy nanocomposite is one of the factors that dictates the deformation and damage response of the nanocomposites. In this study, hybrid molecular dynamic (MD) and finite element (FE) simulations of a graphene/polymer nanocomposite are developed to characterize the elastic-damage behavior of graphene/polymer interfaces under a tensile separation condition. The MD results show that the graphene/epoxy interface behaves in the form of elastic-softening exponential regressive law. The FE results verify the adequacy of the cohesive zone model in accurate prediction of the interface damage behavior. The graphene/epoxy cohesive interface is characterized by normal stiffness, tensile strength, and fracture energy of 5 × 10-8 (aPa·nm-1), 9.75 × 10-10 (nm), 2.1 × 10-10 (N·nm-1) respectively, that is followed by an exponential regressive law with the exponent, α = 7.74. It is shown that the commonly assumed bilinear softening law of the cohesive interface could lead up to 55% error in the predicted separation of the interface.

Keywords: adhesives; cohesive zone model; finite element method; graphene-polymer nanocomposite; graphene/polymer interface; molecular dynamics; regressive softening law.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
(a) Molecular structure of the polymer matrix used in the molecular dynamics (MD) simulation, (b) variation of RVE density against time after the initial isothermal-isobaric ensemble (NPT) equilibration.
Figure 2
Figure 2
The simulation box containing long embedded graphene with the applied displacement of the nanocomposite.
Figure 3
Figure 3
The cohesive softening law to describe interface behavior in the tensile separation mode.
Figure 4
Figure 4
(a) Schematic view of the graphene-polymer system, and (b) finite element (FE) model of the half symmetric part of the nanocomposite system.
Figure 5
Figure 5
Variation of the epoxy polymer density along the RVE length of the graphene-polymer nanocomposite.
Figure 6
Figure 6
(a) The stress-displacement response, as calculated from the MD simulation, (b) interatomic energy-distance curve, and (c) the characteristic exponential decay softening law of the CZM.
Figure 7
Figure 7
Comparison of the FE and MD stress-displacement response of the graphene/polymer interface.
Figure 8
Figure 8
Comparison of the FE-predicted response of the cohesive interface with different softening laws.
Figure 9
Figure 9
Evolution of the total damage dissipation energy (DDE) of the graphene/polymer interface with increasing tensile displacement.
See this image and copyright information in PMC

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