A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene
The effect of electron-donating and electron-withdrawing groups grafted onto polyethylene on electron mobility was studied using density functional theory. In order to ensure the accuracy of the calculation results, 17 basis sets from six methods were screened. 3-methylpentane was selected as the cr...
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| Format: | Article |
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2025-01-01
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| author | Yang Du Hui Zhang Xia Du Yan Shang Xuan Wang Qingguo Chen Zesheng Li |
| author_facet | Yang Du Hui Zhang Xia Du Yan Shang Xuan Wang Qingguo Chen Zesheng Li |
| author_sort | Yang Du |
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| description | The effect of electron-donating and electron-withdrawing groups grafted onto polyethylene on electron mobility was studied using density functional theory. In order to ensure the accuracy of the calculation results, 17 basis sets from six methods were screened. 3-methylpentane was selected as the cross-linked polyethylene model. Compared with the experimental values, the theoretical calculation results show that wB97XD/6-311G(<i>d</i>,<i>p</i>) is more suitable for studying the electron mobility system. The roles of electron-donating and electron-withdrawing functional groups were studied. The results show that the electron mobility of grafting nitrobenzene (Ebnb) to polyethylene is the smallest among the studied molecules. As the ability of electron-donating groups increases, the electron mobility gradually increases, while the addition of the electron-withdrawing group reduces the electron mobility and the electron mobility gradually increases with increasing temperature. This investigation is expected to provide reliable information for the development of insulation materials for cables. |
| format | Article |
| id | doaj-art-6cfffd5a6a884a158ed61d788e5123c7 |
| institution | Kabale University |
| issn | 2076-3417 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj-art-6cfffd5a6a884a158ed61d788e5123c72025-01-24T13:21:29ZengMDPI AGApplied Sciences2076-34172025-01-0115295910.3390/app15020959A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked PolyethyleneYang Du0Hui Zhang1Xia Du2Yan Shang3Xuan Wang4Qingguo Chen5Zesheng Li6Key Laboratory of Engineering Dielectrics and Its Application of Ministry of Education & School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application of Ministry of Education & School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application of Ministry of Education & School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application of Ministry of Education & School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application of Ministry of Education & School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application of Ministry of Education & School of Material Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Cluster Science of Ministry of Education & School of Chemistry, Beijing Institute of Technology, Beijing 100081, ChinaThe effect of electron-donating and electron-withdrawing groups grafted onto polyethylene on electron mobility was studied using density functional theory. In order to ensure the accuracy of the calculation results, 17 basis sets from six methods were screened. 3-methylpentane was selected as the cross-linked polyethylene model. Compared with the experimental values, the theoretical calculation results show that wB97XD/6-311G(<i>d</i>,<i>p</i>) is more suitable for studying the electron mobility system. The roles of electron-donating and electron-withdrawing functional groups were studied. The results show that the electron mobility of grafting nitrobenzene (Ebnb) to polyethylene is the smallest among the studied molecules. As the ability of electron-donating groups increases, the electron mobility gradually increases, while the addition of the electron-withdrawing group reduces the electron mobility and the electron mobility gradually increases with increasing temperature. This investigation is expected to provide reliable information for the development of insulation materials for cables.https://www.mdpi.com/2076-3417/15/2/959polyethyleneelectron-withdrawing groupelectron-donating groupdensity functional theoryelectron mobility |
| spellingShingle | Yang Du Hui Zhang Xia Du Yan Shang Xuan Wang Qingguo Chen Zesheng Li A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene Applied Sciences polyethylene electron-withdrawing group electron-donating group density functional theory electron mobility |
| title | A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene |
| title_full | A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene |
| title_fullStr | A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene |
| title_full_unstemmed | A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene |
| title_short | A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene |
| title_sort | theoretical study on the influence of the functional group electronic effect on the electron mobility of cross linked polyethylene |
| topic | polyethylene electron-withdrawing group electron-donating group density functional theory electron mobility |
| url | https://www.mdpi.com/2076-3417/15/2/959 |
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