Fig. 6: Molecular dynamics simulation of cross-linking an amine-epoxy network and a carbon nanotube (CNT)/epoxy polymer matrix composite, followed by the simulation of tensile strain ɛ and failure mechanisms.
From: Implementing reactivity in molecular dynamics simulations with harmonic force fields
a The two monomers bis[4-(3-aminophenoxy)phenyl] sulfone (m-BAPS), a difunctional amine, and bisphenol A diglycidyl ether (DGEBA), a difunctional epoxide, were polymerized using the reactive INTERFACE force field (IFF-R) and REACTER47. The primary and secondary amine reactions were included. b A cluster analysis to visualize the number of independent molecules of the pre-reacted model (upper left), cross-linked neat polymer structures (upper right), and cross-linked polymer structures in the presence of a CNT (bottom left and right). c Snapshots of the cured epoxy resin in b during the strain simulation. (d) Snapshot of failure of the CNT/epoxy composite in b. e Stress-strain curve (on logarithmic scale) for the cross-linked neat m-BAPS-DGEBA network, the CNT/epoxy composite, and a single CNT model. Source data are provided as a Source Data file.
