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Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical study

Journal of Molecular Modeling volume 19, pages 4477–4485 (2013)Cite this article

Abstract

A theoretical investigation is completed on the mechanism of electrical breakdown strength increment of polyethylene. It is shown that it is one of the most important factors for increasing electrical breakdown strength of polyethylene through keto-enol isomerization of acetophenone and its analogues at the ground state S0 and the lowest triplet state T1. The minimum structures and transition states of the keto- and the enol-tautomer of acetophenone and its analogues at the S0 and T1 states are obtained at the B3LYP/6-311+G(d,p) level, as well as the harmonic vibration frequencies of the equilibrium geometries and the minimum energy path (MEP) by the intrinsic reaction coordinate (IRC) theory at the same level. The two C–C bond cleavage reaction channels have been identified in acetophenone. The calculated results show that the energy barriers of keto-enol isomerization of acetophenone and its analogues at S0 and T1 states are much smaller than the average C-C bond energy of polyethylene, and the acetophenone doping or bond linked into polyethylene can increase the electrical breakdown strength and inhibit polyethylene electrical tree initiation and aging.

Potential energy surface of keto-enol isomerization reaction of acetophenone has been investigated. The mechanism of electrical breakdown strength increment of cross-linking polyethylene has been explained. It is expected to provide reliable reference information for preparating the insulation material of high-voltage cable exceed 500 kV.

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Acknowledgments

We thank Professor Tierui Zhang (Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry (TIPC), Chinese Academy of Sciences (CAS), Beijing 100190, China) for his fruitful discussions and for checking the English. This work is supported by the National Natural Science Foundation of China (20973077, 50977019 and 20973049), the National Basic Research Program of China (2012CB723308), the Program for New Century Excellent Talents in University (NCET), the Doctoral Foundation by the Ministry of Education of China (20112303110005), the Science Foundation for Distinguished Young Scholar of Heilongjiang Province (JC201206), the Foundation for the Department of Education of Heilongjiang Province (12521074), the Nature Science Foundation of Heilongjiang Province of China (E201236), the Science Foundation for leading experts in academe of Harbin of China (2011RFJGS026).

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Affiliations

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

    Hui Zhang

  2. College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China

    Yan Shang

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

    Hong Zhao & Baozhong Han

  4. Key Laboratory of Cluster Science of Ministry of Education & School of Chemistry, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China

    Zesheng Li

Authors
  1. Hui Zhang
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  2. Yan Shang
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  3. Hong Zhao
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  4. Baozhong Han
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  5. Zesheng Li
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Corresponding authors

Correspondence to Hui Zhang, Baozhong Han or Zesheng Li.

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Zhang, H., Shang, Y., Zhao, H. et al. Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical study. J Mol Model 19, 4477–4485 (2013). https://doi.org/10.1007/s00894-013-1946-1

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  • DOI: https://doi.org/10.1007/s00894-013-1946-1

Keywords

  • Acetophenone
  • Electrical breakdown strength
  • Keto-enol isomerization
  • Polyethylene
  • Transition state