Theoretical study on the grafting reaction of maleimide and its derivatives to polyethylene in the UV radiation cross-linking process
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Theoretical investigation on the reactions of the maleimide and its derivatives in the UV radiation cross-linking of polyethylene is accomplished by density functional theory. The reaction potential energy surface information of 12 reaction channels is determined at the B3LYP/6-311+G(d,p) level. The highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps, ionization potentials, and electron affinities of the maleimide and its derivatives are obtained. The calculated results show that the maleimide and its derivatives can be grafted to polyethylene chain during the UV radiation process. In addition, the calculated results also show that the reaction energy barrier of 1,8-bismaleimidotriethylene glycol grafted to polyethylene is lower than that of N-phenylmaleimide, and 1,8-bismaleimidotriethylene glycol can be used as cross-linking agent. The bismaleimide grafted to polyethylene can also be used as space charge inhibitor. This survey for dual function additive is expected to provide reliable information for the development of UV radiation cross-linking polyethylene process and high-voltage insulation cables exceed 500 kV in real application.
KeywordsMaleimide derivative Density functional theory Cross-linking agent Space charge inhibitor UV radiation cross-linking process
The authors thank Professor Tierui Zhang (Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry (TIPC), Chinese Academy of Sciences (CAS), Beijing 100190, China) for his fruitful discussions and English checking.
This work is supported by the National Natural Science Foundation of China (51337002), the Doctoral Foundation by the Ministry of Education of China (20112303110005), and the Science Foundation for Distinguished Young Scholar of Heilongjiang Province (JC201206).
Compliance with ethical standards
Conflict of interest
The authors declare that they have no competing interests.
Informed consent was obtained from all individual participants included in the study.
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