Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross-Linked Polyethylene and the Antioxidation Mechanism

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-10-03 DOI:10.1002/qua.27492
Chi Deng, Hui Zhang, Yang Du, Xia Du, Yan Shang, Hongda Yang, Xuan Wang, Qingguo Chen, Zesheng Li
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Abstract

Cross-linked polyethylene (XLPE) insulation has been used in most advanced power cable technology. Strategies for decreasing the amount of antioxidants have been proposed to reduce conductivity further. In this study, the structural design of a new dual-functional antioxidant has been established. Theoretical investigation of the antioxidative behavior and grafting reaction of the new antioxidant by ultraviolet (UV) radiation was performed using the density functional theory (DFT) method. The reaction potential energy information of the six reaction channels at the B3LYP/6-311+G (d,p) level was obtained. Frontier molecular orbitals (MOs) and natural bond orbital (NBO) charge populations of the designed antioxidant molecule were analyzed. The calculation results indicate that the reaction Gibbs energy barrier of the designed antioxidant and O2 required to achieve the antioxidative effect is about 0.8 eV lower than that of the polyethylene chain. Moreover, due to the lower reaction Gibbs energy barrier, the reaction active site of the designed antioxidant accepting H is located on the O of the CO groups. The proposed mechanism would be beneficial to understanding the molecular functions of antioxidants and further broadening the design ideas of thermoplastic insulation materials for future advanced power cables.

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一种新型抗氧化剂与交联聚乙烯的接枝反应及其抗氧化机理的理论研究
交联聚乙烯(XLPE)绝缘层已被用于最先进的电力电缆技术中。有人提出了减少抗氧化剂用量的策略,以进一步降低导电性。本研究建立了一种新型双功能抗氧化剂的结构设计。采用密度泛函理论(DFT)方法对新型抗氧化剂在紫外线(UV)辐射下的抗氧化行为和接枝反应进行了理论研究。在 B3LYP/6-311+G (d,p) 水平上获得了六个反应通道的反应势能信息。分析了设计的抗氧化剂分子的前沿分子轨道(MOs)和天然键轨道(NBO)电荷群。计算结果表明,设计的抗氧化剂与 O2 实现抗氧化效果所需的反应吉布斯能障比聚乙烯链低约 0.8 eV。此外,由于反应吉布斯能垒较低,设计的抗氧化剂接受 H 的反应活性位点位于 CO 基团的 O 上。所提出的机理将有助于理解抗氧化剂的分子功能,并进一步拓宽未来先进电力电缆热塑性绝缘材料的设计思路。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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