Zhang Hui, Liu Yang, Du Xia, Wang Xuan, Zheng Xiaonan, Li Zesheng
Key Laboratory of Engineering Dielectrics and Its Application of Ministry of Education, China; College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, China.
School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150080, China.
J Mol Graph Model. 2019 Dec;93:107438. doi: 10.1016/j.jmgm.2019.107438. Epub 2019 Aug 22.
Effective strategies to prevent the electrical tree growth and extend the lifetime of cross-linked polyethylene (XLPE) insulation are of crucial importance for the development of power cable industry. The first-principles study with DFT method was performed to understand the mechanism of aging resistance for SiC/XLPE nanocomposite. The Bader charge redistribution calculations between different types of silicon carbide and XLPE suggest that SiC fillers have the ability of capturing hot electrons to suppress the accumulation of space charges because of their unsaturated electronic structures and magnetism on the Si- or C-terminated surfaces. The interfacial behavior between SiC and XLPE was investigated based on the physical interaction and chemical reactivity. The 3C, 4H and 6H-type SiC with flat Si-terminated surfaces are proposed to be favorable additives by showing relatively strong physical interaction with XLPE to limit its movement, and high activation energy for the hydrogen migration reaction to protect the XLPE.
有效的防止电树生长和延长交联聚乙烯(XLPE)绝缘寿命的策略对于电力电缆行业的发展至关重要。采用密度泛函理论(DFT)方法进行第一性原理研究,以了解SiC/XLPE纳米复合材料的抗老化机理。不同类型碳化硅与XLPE之间的巴德电荷重新分布计算表明,由于SiC填料在Si或C端表面具有不饱和电子结构和磁性,它们具有捕获热电子以抑制空间电荷积累的能力。基于物理相互作用和化学反应性研究了SiC与XLPE之间的界面行为。具有平坦Si端表面的3C、4H和6H型SiC被认为是有利的添加剂,因为它们与XLPE表现出相对较强的物理相互作用以限制其移动,并且氢迁移反应的活化能较高以保护XLPE。