A Computational Framework to Efficiently Screen Antioxidants for Cross‐Linked Polyethylene Insulation

ABSTRACT Antioxidants (AOs) not only play a decisive role in processing and service reliability of cross‐linked polyethylene for power cables, but also exhibit a significant impact on their insulation performance. However, the selection of highly efficient and reliable AOs remains a huge challenge due to the low efficiency and inherent limitations of traditional experimental methods. Herein, a computational framework was proposed by integrating multidimensional descriptors (e.g., electrostatic potential, activation barrier, solubility parameter, and so on) through quantum mechanics and molecular dynamics. It is worth noting that the framework was demonstrated to provide a systematic and quantitative strategy…

• NN
  National Natural Science Foundation of China

  Awards: 525B2036, 52403101, 52573043
• CP
  China Postdoctoral Science Foundation

  Award: 2024M762212
• DO
  Department of Science and Technology of Sichuan Province

  Awards: 2026NSFSC1393, 2026NSFSC0372