Abstract
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.
Highlights
Glass transition temperature (Tg) is a key descriptor to evaluate the thermal properties of the heat-resistant materials, while the useability determined by the mechanical properties at high temperature
Molecular dynamic (MD) simulations werecarried out to predict the thermo-mechanical properties of the curedepoxy network composed of diglycidyl ether bisphenol A(DGEBA) epoxy resin and tetrahydrophthalic anhydride (THPA) curing agent and single-walled carbon nanotubes (SWCNT) reinforced the epoxy matrix composites, respectively
Various energies can be calculated from the molecular dynamics (MD) simulations, which are used to analyze the roles of them in glass transition
Summary
Glass transition temperature (Tg) is a key descriptor to evaluate the thermal properties of the heat-resistant materials, while the useability determined by the mechanical properties at high temperature. Fan et al [4] used PCFF force-field to predict the Tg, linear thermal expansion coefficients (LCTEs) and Young’s modulus of cross-linked EPON862-TETA (triethylenetetramine) systems from MD simulations. Their results were in good agreement with the experimental values in the literature. Molecular dynamic (MD) simulations werecarried out to predict the thermo-mechanical properties of the curedepoxy network composed of diglycidyl ether bisphenol A(DGEBA) epoxy resin and tetrahydrophthalic anhydride (THPA) curing agent and single-walled carbon nanotubes (SWCNT) reinforced the epoxy matrix composites, respectively. Density of the materials and mean square displacements (MSDs) were calculatedto estimate the glass transition temperatures (Tgs) of the materials
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