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引用本文格式: Chen Chen,Ding Can,Wang Yan-Hai,Qiu Jie,Zheng Wan-Ting. Molecular structure and properties of crosslinked polyethylene with PbO as curing agent under external electric field [J]. J. At. Mol. Phys., 2022, 39: 041005 (in Chinese) [陈琛,丁璨,王彦海,邱洁,郑婉婷. 外电场下PbO作硫化剂交联聚乙烯分子结构及特性 [J]. 原子与分子物理学报, 2022, 39: 041005]
 
外电场下PbO作硫化剂交联聚乙烯分子结构及特性
Molecular structure and properties of crosslinked polyethylene with PbO as curing agent under external electric field
摘要点击 83  全文点击 9  投稿时间:2021-05-16  修订日期:2021-05-31
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DOI编号   
中文关键词   交联聚乙烯,外加电场,半经验法,分子结构
英文关键词   cross linked polyethylene, applied electric field, semi empirical method, molecular structure
基金项目   
作者单位E-mail
陈琛 三峡大学 892303273@qq.com 
丁璨 三峡大学 dingcan@ctgu.edu.cn 
王彦海 三峡大学  
邱洁 三峡大学  
郑婉婷 三峡大学  
中文摘要
    本文研究外加电场对离子交联聚乙烯的微观结构和能量特性的影响,使用分子模拟法建立交联聚乙烯分子模型,通过半经验法对模型进行几何优化同时施加沿X轴方向的外电场,计算离子交联聚乙烯的分子总能量、偶极矩、极化率、分子轨道能量、能隙、红外光谱、电荷分布并进行分析。得出结论:随着外加电场的上升,交联聚乙烯分子结构会发生变化,当外加电场过大时本文所建交联聚乙烯分子离子盐桥的S-Pb-S键将会发生断裂形成自由基。外加电场会使分子内部的电荷从交联聚乙烯碳链端部向离子盐桥转移,盐桥处Pb原子电荷量不断积累,到达临界点时将会断裂形成电荷量较大的Pb自由基,在外加电场的作用下进一步影响交联聚乙烯分子的稳定性导致其性能下降,研究结果对交联聚乙烯的电树枝老化生成提供参考。
英文摘要
    In this paper, the influence of the applied electric field on the microstructure and energy characteristics of the ion-crosslinked polyethylene is studied. The molecular model of the crosslinked polyethylene is established by the molecular simulation method, and the geometry of the model is optimized by the semi-empirical method while applying an external electric field along the X axis. Calculate and analyze the total molecular energy, dipole moment, polarizability, molecular orbital energy, energy gap, infrared spectrum, and charge distribution of ionically cross-linked polyethylene. It is concluded that with the increase of the applied electric field, the molecular structure of the cross-linked polyethylene will change. When the applied electric field is too large, the S-Pb-S bond of the cross-linked polyethylene molecular ion salt bridge constructed in this paper will break and form free base. The external electric field will cause the charge inside the molecule to transfer from the end of the cross-linked polyethylene carbon chain to the ionic salt bridge. The Pb atom charge at the salt bridge will continue to accumulate, and when it reaches the critical point, it will be broken to form Pb radicals with a larger charge. Under the action of an external electric field, the stability of the cross-linked polyethylene molecules is further affected and its performance is reduced. The research results provide a reference for the aging of the cross-linked polyethylene.

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