A DFT study on the molecular properties of synthetic ester under the electric field

Synthetic ester can replace the mineral oil traditionally used in transformers to avoid the environmental problems caused by oil leakage. However, the fast discharge phenomenon in a high electric field in transformers using synthetic ester seems to indicate its insulation property is inferior to tha...

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Autores principales:	Wang Yachao, Lin Xiaoran, Wang Mei, Wang Jifang
Formato:	article
Lenguaje:	EN
Publicado:	De Gruyter 2021
Materias:	density functional theory synthetic ester discharge mechanism molecular structure excited state Physics QC1-999
Acceso en línea:	https://doaj.org/article/9d6daebd0793491fbb12a070bdfd126b
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spelling	oai:doaj.org-article:9d6daebd0793491fbb12a070bdfd126b2021-12-05T14:11:02ZA DFT study on the molecular properties of synthetic ester under the electric field2391-547110.1515/phys-2021-0077https://doaj.org/article/9d6daebd0793491fbb12a070bdfd126b2021-11-01T00:00:00Zhttps://doi.org/10.1515/phys-2021-0077https://doaj.org/toc/2391-5471Synthetic ester can replace the mineral oil traditionally used in transformers to avoid the environmental problems caused by oil leakage. However, the fast discharge phenomenon in a high electric field in transformers using synthetic ester seems to indicate its insulation property is inferior to that of mineral oil. In this paper, typical molecular models of synthetic ester, including F2, F4, F6, F8, and F10, are constructed. We studied the effect of electric fields on the molecular properties of the five molecules by density functional theory and time-dependent density functional theory. According to the electric field intensity required for discharge initiation and propagation in insulating oil, the electric field intensity applied in this study varied from 108 to 109 V/m. The results showed that the molecular bond lengths are obviously dependent on the electric field. The ionization potential (IP) of the F8 and F10 molecules decreases sharply under electric field intensities of 3.1 × 109 and 4.0 × 109 V/m. It can be inferred that the IP reduction of the long carbon chain molecules, such as F8 and F10, is the reason for the formation of fast discharge in the case of synthesis ester. Calculations for excited states show that the introduction of an electric field makes the electron transition more active. The results obtained by this work improve our understanding of the discharge mechanism in synthetic ester dielectrics and provide theoretical support for improvement in the performance of synthetic ester insulating oil.Wang YachaoLin XiaoranWang MeiWang JifangDe Gruyterarticledensity functional theorysynthetic esterdischarge mechanismmolecular structureexcited statePhysicsQC1-999ENOpen Physics, Vol 19, Iss 1, Pp 647-656 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	density functional theory synthetic ester discharge mechanism molecular structure excited state Physics QC1-999
spellingShingle	density functional theory synthetic ester discharge mechanism molecular structure excited state Physics QC1-999 Wang Yachao Lin Xiaoran Wang Mei Wang Jifang A DFT study on the molecular properties of synthetic ester under the electric field
description	Synthetic ester can replace the mineral oil traditionally used in transformers to avoid the environmental problems caused by oil leakage. However, the fast discharge phenomenon in a high electric field in transformers using synthetic ester seems to indicate its insulation property is inferior to that of mineral oil. In this paper, typical molecular models of synthetic ester, including F2, F4, F6, F8, and F10, are constructed. We studied the effect of electric fields on the molecular properties of the five molecules by density functional theory and time-dependent density functional theory. According to the electric field intensity required for discharge initiation and propagation in insulating oil, the electric field intensity applied in this study varied from 108 to 109 V/m. The results showed that the molecular bond lengths are obviously dependent on the electric field. The ionization potential (IP) of the F8 and F10 molecules decreases sharply under electric field intensities of 3.1 × 109 and 4.0 × 109 V/m. It can be inferred that the IP reduction of the long carbon chain molecules, such as F8 and F10, is the reason for the formation of fast discharge in the case of synthesis ester. Calculations for excited states show that the introduction of an electric field makes the electron transition more active. The results obtained by this work improve our understanding of the discharge mechanism in synthetic ester dielectrics and provide theoretical support for improvement in the performance of synthetic ester insulating oil.
format	article
author	Wang Yachao Lin Xiaoran Wang Mei Wang Jifang
author_facet	Wang Yachao Lin Xiaoran Wang Mei Wang Jifang
author_sort	Wang Yachao
title	A DFT study on the molecular properties of synthetic ester under the electric field
title_short	A DFT study on the molecular properties of synthetic ester under the electric field
title_full	A DFT study on the molecular properties of synthetic ester under the electric field
title_fullStr	A DFT study on the molecular properties of synthetic ester under the electric field
title_full_unstemmed	A DFT study on the molecular properties of synthetic ester under the electric field
title_sort	dft study on the molecular properties of synthetic ester under the electric field
publisher	De Gruyter
publishDate	2021
url	https://doaj.org/article/9d6daebd0793491fbb12a070bdfd126b
work_keys_str_mv	AT wangyachao adftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield AT linxiaoran adftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield AT wangmei adftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield AT wangjifang adftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield AT wangyachao dftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield AT linxiaoran dftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield AT wangmei dftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield AT wangjifang dftstudyonthemolecularpropertiesofsyntheticesterundertheelectricfield
_version_	1718371488856276992

A DFT study on the molecular properties of synthetic ester under the electric field

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