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Energies 2017, 10(4), 510; doi:10.3390/en10040510

Molecular Structure and Electronic Properties of Triolein Molecule under an External Electric Field Related to Streamer Initiation and Propagation

The State Key Laboratory of Power Transmission Equipment and System Security and New Technology, College of Electrical Engineering, Chongqing University, Chongqing 400044, China
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Academic Editor: Paul L. Chen
Received: 9 March 2017 / Revised: 5 April 2017 / Accepted: 6 April 2017 / Published: 10 April 2017
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Abstract

Natural ester has been widely studied as an alternative dielectric liquid to mineral oil in recent years. Unsaturated triacylglycerol molecules are the main components of natural ester; therefore, in this paper, we investigate the molecular structure and electronic properties of the triolein molecule, an oleic-type triacylglycerol molecule, as a representative component of natural ester oils. The effects of external electric fields at the electric field intensity related to streamer initiation and propagation on the bond lengths, dipole moment, total energy, infrared spectra, and orbital energy of the triolein molecule are investigated using density functional theory (DFT). In addition, the excitation energies, transition wavelengths, and oscillator strengths of the first eight excited states of the triolein molecule under external electric fields are calculated by time-dependent DFT. The results show that the bond lengths, dipole moments, total energy, and infrared spectra change obviously under external electric fields. With increasing external electric field intensity, the energy of the highest occupied molecular orbital increases, and the gap between that and the energy of the lowest unoccupied molecular orbital decreases, which make the molecule susceptible to excitation. The calculations contribute to an understanding of the causes behind the degradation of the insulation properties of natural ester oils. View Full-Text
Keywords: nature ester; streamer; triolein molecule; electric field; density functional theory; excited states nature ester; streamer; triolein molecule; electric field; density functional theory; excited states
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MDPI and ACS Style

Wang, Y.; Wang, F.; Li, J.; Huang, Z.; Liang, S.; Zhou, J. Molecular Structure and Electronic Properties of Triolein Molecule under an External Electric Field Related to Streamer Initiation and Propagation. Energies 2017, 10, 510.

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