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The role of inserted polymers in polymeric insulation materials: insights from QM/MD simulations

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Abstract

In this study, we performed a quantum chemical molecular dynamics (QM/MD) simulation to investigate the space charge accumulation process in copolymers of polyethylene (PE) with ethylene acrylic acid (EAA), ethylene vinyl acetate (EVA), styrene-ethylene-butadiene-styrene (SEBS), and black carbon (BC). We predicted that BC, especially branched BC, would possess the highest electron affinity and is identified as the most promising filler in power cable insulation. Following incorporations of 0–4 high-energy electrons into the composites, branched BC exhibited the highest stability and almost all electrons were trapped by it. Therefore, PE was protected efficiently and BC can be considered as an efficient filler for high voltage cables and an inhibitor of tree formation. On the contrary, although EAA, EVA, and SEBS can trap high-energy electrons, the latter can be supersaturated in composites of EAA, EVA, and SEBS with PE. The inserted polymers was unavoidably destroyed following C–H and C–O bond cleavage, which results from the interactions and charge transfer between PE and inserted polymers. The content effects of –COOH, benzene, and –OCOCH3 groups on the electron trapping, mobility and stability of PE were also investigated systematically. We hope this knowledge gained from this work will be helpful in understanding the role of inserted polymers and the growth mechanisms of electrical treeing in high voltage cable insulation.

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Acknowledgments

This work is supported by Key Laboratory of Engineering Dielectrics and Its Application (Harbin University of Science and Technology), Ministry of Education, Natural Science Foundation for Distinguished Young Scholars of Heilongjiang Province (JC201409), National Science Foundation of China (grant No. 21203174, 21221061, 21273219, 21673220, 51337002), and the Natural Science Foundation of Jilin Province (No. 20150101012JC). The computational resource is supported partly by the Performance Computing Center of Jilin University, China. We are also grateful to the Computing Center of Jilin Province and Changchun Normal University for essential support.

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Authors and Affiliations

  1. Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China

    Chunyang Li, Hong Zhao, Hui Zhang, Ying Wang & Baozhong Han

  2. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, People’s Republic of China

    Ying Wang & Zhijian Wu

  3. ShanghaiQifan Cable Co., Shanghui, 200008, People’s Republic of China

    Baozhong Han

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  1. Chunyang Li
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  2. Hong Zhao
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  3. Hui Zhang
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  4. Ying Wang
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Correspondence to Hong Zhao, Ying Wang or Baozhong Han.

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Li, C., Zhao, H., Zhang, H. et al. The role of inserted polymers in polymeric insulation materials: insights from QM/MD simulations. J Mol Model 24, 73 (2018). https://doi.org/10.1007/s00894-018-3618-7

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