Theoretical study on the reaction of triallyl isocyanurate in the UV radiation cross-linking of polyethylene

Herein, a theoretical investigation on the reaction of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene is conducted at the B3LYP/6-311+G(d,p) level for the production of high voltage cable insulation materials, where the reaction potential energies of 10 reaction channels are identified. The HOMO-LUMO energy gaps, ionization potentials, and electron affinities of the raw materials, product, and by-product in polyethylene insulation composite products are obtained. Furthermore, the optimized process for the production of UV radiation cross-linking polyethylene insulation materials for high voltage cables is described. The results indicate that the UV radiation cross-linking reaction of polyethylene is initiated by benzophenone, and the multi-functional cross-linker TAIC is required for the cross-linking process to occur. This investigation is expected to provide reliable information for the optimization of the polyethylene UV radiation cross-linking process and the development of insulation materials for high-voltage cables that can withstand more than 500 kV in real applications.