Theoretical Study on the Grafting Reaction of Benzophenone Compounds to Polyethylene in the UV Radiation Cross-Linking Process
Yang Du, Chi Deng, Hui Zhang, Xia Du, Yan Shang, Xuan Wang
TL;DR
This paper studies how benzophenone compounds react with polyethylene under UV radiation to improve insulation materials for high-voltage cables.
Contribution
The study introduces a theoretical evaluation of benzophenone grafting reactions with polyethylene using quantum chemistry calculations.
Findings
Benzophenones show the lowest Gibbs free energy barrier for grafting onto polyethylene.
Electron-donating groups increase the reaction energy barrier.
2-Nitrobenzophenone has the highest electron affinity and superior electrical resistivity.
Abstract
In this study, benzophenone compounds substituted with electron-withdrawing groups (-NO2, -F, and -Cl) and electron-donating groups (-OH, -CH3, -NH2, and -OCH3) were employed as voltage stabilizers for crosslinked polyethylene (XLPE) insulation materials. At B3LYP/6-311+G(d,p) level, reaction Gibbs free potential energy data for eleven reaction channels and molecular characteristics, including electron affinity EA(s), ionization potential IP(s), and HOMO-LUMO gap (Eg) of benzophenone derivatives, were obtained. The effects of electron-donating and electron-withdrawing functional groups were systematically evaluated. The calculated results indicate that benzophenones exhibit the lowest Gibbs free energy barrier for grafting onto polyethylene among the investigated molecules. With the introduction of electron-donating groups, the reaction Gibbs free energy barrier increases. It is worth…
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Taxonomy
TopicsHigh voltage insulation and dielectric phenomena · Semiconductor materials and devices · Power Transformer Diagnostics and Insulation