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The role of graphene in enhancing the stiffness of polymeric material: A molecular modeling approach

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The role of graphene in enhancing the stiffness of polymeric material: A molecular modeling approach

R. Rahman

Abstract:

Amorphous epoxy is considered for investigating the role of graphene in
enhancing elastic stiffness of polymers. Graphene is incorporated in the
amorphous epoxy in order to develop graphene-epoxy systems. The
mechanical properties of crosslinked graphene-epoxy (G-Ep)
nanocomposites have been investigated using molecular mechanics (MM) and
molecular dynamics (MD) simulations. The influences of graphene
nanoplatelet weight concentrations, aspect ratios, and dispersion on
elastic constants were studied. Both randomly oriented and stacked
graphene-epoxy nanocomposites were considered. A polymer consistent
force field (pcff) was used in the analysis. The G-Ep nanocomposites
system underwent MD equilibration followed by uniform deformation. The
stress-strain responses were evaluated in order to determine Young's
modulus. MM simulation was also used to calculate the Young's modulus
and shear modulus at 0 K. The results from MD and MM simulation showed
reasonable improvement in Young's modulus and shear modulus for G-Ep
system in comparison to neat epoxy resin. The graphene concentrations in
the range of 1%-3% and graphene with high aspect ratio are seen to
improve the Young's modulus by 82% approximately. The results from the
simulations were compared with the results from micromechanics based
analysis and nanoindentation tests. It was observed from both the
atomistic scale simulation and nanoindentation tests that incorporation
of graphene in neat epoxy at low weight concentration improves the
elastic properties. Using similar MD scheme, it was also seen that the
dispersed graphene-epoxy system possesses enhanced in-plane elastic
modulus compared to the agglomerated graphene-epoxy system.

 

http://dx.doi.org/10.1063/1.4812275

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