Abstract
A theoretical study on the multi-channel hydrogen addition of maleimide containing 2-hydroxy-benzophenone onto polyethylene in ultra-violet (UV) radiation cross-linking process was carried out using density functional theory (DFT) method at the B3LYP/6-311 + G(d,p) level. The energetic information and the minimum energy path (MEP) are calculated for nine reaction channels. The electrophilic addition reactions at two positions in the target molecule (maleimide containing 2-hydroxy-benzophenone) were investigated, which are on the C atom of C = C groups and on the O atom of C = O groups. Frontier molecular orbitals (MOs) and natural bond orbital (NBO) charge population of the target molecule have been analyzed in detail. As a result, the reaction site of C in C = C group is more active than the site of O in C = O groups. The target molecule can be used as a multi-functional additive candidate. The predicted mechanism may provide a theoretical basis for the real application of cross-linked polyethylene (XLPE) high-voltage insulation cables.
Highlights
Cross-linked polyethylene (XLPE) insulation cables have broad application prospects in high voltage and ultra-high voltage fields due to the superiority of their electrical performance [1]
Eg refers to the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), IP(a) refers to the adiabatic ionization potentials and EA(a) refers to the adiabatic electron affinities
Radiation, BP will be excited from S0 to its singlet excited state S1 (n, π*) and after to its triplet excited state T1 (n, π*) through inter system crossing (ISC)
Summary
Cross-linked polyethylene (XLPE) insulation cables have broad application prospects in high voltage and ultra-high voltage fields due to the superiority of their electrical performance [1]. The electrical treeing and the space charge accumulation leads to decreasing of service behavior in-service XLPE cables [2,3,4,5]. Voltage stabilizer and space charge inhibitor are needed to increase the electric breakdown strength and inhibit space charge accumulation in the polyethylene (PE) insulation materials. Our group proposes a guiding criterion using the electron affinity and the reaction potential barrier heights to identify high efficiency of the voltage stabilizers [5,6,7]. Our group proposes a guiding criterion using the reaction potential barrier heights to identify high efficiency of the space charge inhibitor [14,15]
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