The chemical structure of: (a) DGEBA; (b) AEP.
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.
Variation of temperature as a function of time in the simulation of cross-linking process.
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.
Left: The amplitude of graphene during the curing process. Right: the amplitude in different temperatures.
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).
The initial and the final equilibrated simulation cell parameters.
Energy values for the parts present in the final equilibrated system.
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