利用分子动力学(MD)与密度泛函理论(DFT),建立聚合物电介质中空间电荷陷阱深度的计算模型,得出了聚乙烯分子的化学结构缺陷和过氧化二异丙苯(DCP)、α-甲基苯乙烯等杂质分子的空间电荷陷阱深度,并结合聚乙烯空间电荷陷阱能级的变化,分析了聚合物分子缺陷处空间电荷陷阱特性.模拟结果表明聚合物中苯环、羰基、醛基和共轭双键等化学键及键和链的作用是空间电荷陷阱存在的重要原因.其结果同现有的文献符合得比较好.
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