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Nano-scale fracture toughness and behavior of graphene/epoxy interface
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Image of FIG. 1.
FIG. 1.

The chemical structure of: (a) DGEBA; (b) AEP.

Image of FIG. 2.
FIG. 2.

Variation of epoxy Young’s modulus as the simulations of curing process progresses using Drieding and Compass force fields. The thermal step for cross-linking is 100 K from 298 raised to 500 and cooled back to 298 again.

Image of FIG. 3.
FIG. 3.

Variation of temperature as a function of time in the simulation of cross-linking process.

Image of FIG. 4.
FIG. 4.

Simulation results for different stages after relaxation and thermal step of 15 K: (a) initial model; (b) first curing in 298 K, 1000 ps; (c) second curing started in 358 K, 1000 ps; (d) cooled down system to 338 K, 1000 ps; (e) 3rd step of cooling down to 318 K, 1000 ps; (f) last step of post-curing again in 298 K, 1000 ps of simulation.

Image of FIG. 5.
FIG. 5.

Left: The amplitude of graphene during the curing process. Right: the amplitude in different temperatures.

Image of FIG. 6.
FIG. 6.

Left: The computed total energy and the energy of the graphene and epoxy atoms. Right: the computed interaction energy between epoxy/graphene using Eq. (6).


Generic image for table
Table I.

The initial and the final equilibrated simulation cell parameters.

Generic image for table
Table II.

Energy values for the parts present in the final equilibrated system.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nano-scale fracture toughness and behavior of graphene/epoxy interface