Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics

G Li and P Hu and W Luo and JZ Zhang and HH Yu and FL Chen and FZ Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1200, 113240 (2021).

DOI: 10.1016/j.comptc.2021.113240

The pyrolysis of crosslinked epoxy resin has been studied using reactive molecular dynamics simulations. A crosslinked model composed of resin DGEBA and hardener DETDA was established and then used for the simulations. The first stage of pyrolysis is initiated by breaking of crosslinked bonds and ether bonds, followed by polycondensation and carbonization in the second stage. The polycondensation and carbonization respectively produce carbon chains and char-like clusters, with the latter contains a large amount of carbon rings. Using the number of carbon atoms as the criterion for gas volatilization, the activation energy for the first stage of pyrolysis was calculated. Finally, the influence of quantum nuclear effect was examined and found to significantly promote the formation of hydrogen as well as the polycondensation and carbonization at lower temperature.

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