Abstract
In this work, molecular dynamics (MD) simulations are conducted to study the thermo-mechanical properties of a family of thermosetting epoxy-amine. The crosslinked epoxy resin EPON862 with a series of cross-linkers are built and simulated under the polymer consistent force-field (PCFF). Three types of curing-agents (rigidity1,3-phenylenediamine (1,3-P), 4,4-diaminodiphenylmethane (DDM), and phenol-formaldehyde-ethylenediamine (PFE)) with different number of active sites are selected in the simulations. We focus on the effects of the cross-linkers on thermo-mechanical properties such as density, glass transition temperature (T
g), elastic constants, and strength. Our simulations show a significant increase in T
g, Young’s modulus and yield stress with the increase of conversion degree. The simulation results revealed that the mechanical properties of thermosetting polymers are strongly dependent on the molecular structures of cross-linker and network topological properties, such as end-to-end distance, crosslinking density and conversion degree.