A Reactive Molecular Dynamics Study on Crosslinked Epoxy Resin Decomposition under High Electric Field and Thermal Aging Conditions

To reveal the microscopic mechanism of synergetic thermal–electrical degradation during a partial discharge process in epoxy insulation materials, the decomposition of crosslinked epoxy resin is investigated using reactive molecular dynamics simulations under high electric field and thermal degradation conditions. Bond-boost acceleration method is employed in reactive molecular dynamics simulations to successfully establish epoxy polymer models with a crosslink degree of 93%. Active molecular species derived from electrical partial discharges are considered in the current work. Small molecule products and decomposition temperature in the degradation process under an electric field are calculated to elucidate the effect of nitric acid and ozone molecules, being the active products generated by electrical partial discharges, on the synergetic thermal–electrical degradation of epoxy resin. Both nitric acid and ozone exacerbate thermal impact decomposition of crosslinked epoxy polymer by decreasing initial decomposition temperature from 1050 K to 940 K and 820 K, respectively. It is found that these active products can oxidize hydroxyl groups and carbon–nitrogen bridge bonds in epoxy molecular chains, leading to the aggravation of epoxy resin decomposition, as manifested by the significant increase in the decomposed molecular products. In contrast, thermal degradation of the epoxy resin without the active species is not expedited by increasing electric field. These strongly oxidative molecules are easily reduced to negative ions and able to obtain kinetic energies from electric field, which result in chemical corrosion and local temperature increase to accelerate decomposition of epoxy insulation materials.