Molecular‐Level Design of Voltage‐Stabilizer Functionalized Epoxy Resin for Improving Charge Blocking, Moisture Rejection, and Pyroresistance

ABSTRACT Employing a comprehensive molecular simulation methodology from first‐principles to reactive molecular dynamics, the present study represents molecular‐level insights on the chemical modification of grafting a voltage stabilizer (ACFM) to ameliorate electrical insulation performance, moisture resistance, and pyrolysis tolerance of an amine‐cured epoxy (EP) polymer used for power insulator or transformer. It is demonstrated by first‐principles calculations that chemical‐grafting ACFM can introduce deep and shallow charge traps to inhibit charge transport and restrict hot electron production respectively. Through molecular dynamics and Monte Carlo simulation, the chemical‐graft modifier is verified to enhance coalesce and hydrophobicity of EP polymeric‐molecules due to its much higher dipole moment, leading to improvements in moisture resistance and thermal stability of the amine‐cured EP material. Reactive molecular dynamics simulations indicate that ACFM chemical‐graft modification on the amine‐cured EP material acquires an enhanced pyrolysis tolerance to the thermal impact caused by partial discharge.