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Molecular dynamic (MD) simulations were carried out to predict the thermo-mechanical
properties of the cured epoxy network composed of diglycidyl ether bisphenol A (DGEBA)
epoxy resin and tetrahydrophthalic anhydride (THPA) curing agent and their
single-walled carbon nanotubes (SWCNT)
reinforced the epoxy matrix composites.
Different characters such as the density of the materials and mean square
displacements (MSDs) were calculated to estimate the glass transition
temperatures (Tgs) of of the materials. 365 K and 423 K of the
Tgs were obtained respectively, whereas the latter is much higher than the
former. The simulation results indicated that the incorporation of SWCNTs in
the epoxy matrix can significantly improve the Tg of the cured epoxy. The
approach presented in this study is ready to be applied more widely to a large
group of candidate polymers and nanofillers.