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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.

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