一种新型抗氧化剂与交联聚乙烯的接枝反应及其抗氧化机理的理论研究

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-10-03 DOI:10.1002/qua.27492
Chi Deng, Hui Zhang, Yang Du, Xia Du, Yan Shang, Hongda Yang, Xuan Wang, Qingguo Chen, Zesheng Li
{"title":"一种新型抗氧化剂与交联聚乙烯的接枝反应及其抗氧化机理的理论研究","authors":"Chi Deng,&nbsp;Hui Zhang,&nbsp;Yang Du,&nbsp;Xia Du,&nbsp;Yan Shang,&nbsp;Hongda Yang,&nbsp;Xuan Wang,&nbsp;Qingguo Chen,&nbsp;Zesheng Li","doi":"10.1002/qua.27492","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Cross-linked polyethylene (XLPE) insulation has been used in most advanced power cable technology. Strategies for decreasing the amount of antioxidants have been proposed to reduce conductivity further. In this study, the structural design of a new dual-functional antioxidant has been established. Theoretical investigation of the antioxidative behavior and grafting reaction of the new antioxidant by ultraviolet (UV) radiation was performed using the density functional theory (DFT) method. The reaction potential energy information of the six reaction channels at the B3LYP/6-311+G (<i>d,p</i>) level was obtained. Frontier molecular orbitals (MOs) and natural bond orbital (NBO) charge populations of the designed antioxidant molecule were analyzed. The calculation results indicate that the reaction Gibbs energy barrier of the designed antioxidant and O<sub>2</sub> required to achieve the antioxidative effect is about 0.8 eV lower than that of the polyethylene chain. Moreover, due to the lower reaction Gibbs energy barrier, the reaction active site of the designed antioxidant accepting H is located on the O of the CO groups. The proposed mechanism would be beneficial to understanding the molecular functions of antioxidants and further broadening the design ideas of thermoplastic insulation materials for future advanced power cables.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross-Linked Polyethylene and the Antioxidation Mechanism\",\"authors\":\"Chi Deng,&nbsp;Hui Zhang,&nbsp;Yang Du,&nbsp;Xia Du,&nbsp;Yan Shang,&nbsp;Hongda Yang,&nbsp;Xuan Wang,&nbsp;Qingguo Chen,&nbsp;Zesheng Li\",\"doi\":\"10.1002/qua.27492\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>Cross-linked polyethylene (XLPE) insulation has been used in most advanced power cable technology. Strategies for decreasing the amount of antioxidants have been proposed to reduce conductivity further. In this study, the structural design of a new dual-functional antioxidant has been established. Theoretical investigation of the antioxidative behavior and grafting reaction of the new antioxidant by ultraviolet (UV) radiation was performed using the density functional theory (DFT) method. The reaction potential energy information of the six reaction channels at the B3LYP/6-311+G (<i>d,p</i>) level was obtained. Frontier molecular orbitals (MOs) and natural bond orbital (NBO) charge populations of the designed antioxidant molecule were analyzed. The calculation results indicate that the reaction Gibbs energy barrier of the designed antioxidant and O<sub>2</sub> required to achieve the antioxidative effect is about 0.8 eV lower than that of the polyethylene chain. Moreover, due to the lower reaction Gibbs energy barrier, the reaction active site of the designed antioxidant accepting H is located on the O of the CO groups. The proposed mechanism would be beneficial to understanding the molecular functions of antioxidants and further broadening the design ideas of thermoplastic insulation materials for future advanced power cables.</p>\\n </div>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":\"124 19\",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-10-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27492\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27492","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

交联聚乙烯(XLPE)绝缘层已被用于最先进的电力电缆技术中。有人提出了减少抗氧化剂用量的策略,以进一步降低导电性。本研究建立了一种新型双功能抗氧化剂的结构设计。采用密度泛函理论(DFT)方法对新型抗氧化剂在紫外线(UV)辐射下的抗氧化行为和接枝反应进行了理论研究。在 B3LYP/6-311+G (d,p) 水平上获得了六个反应通道的反应势能信息。分析了设计的抗氧化剂分子的前沿分子轨道(MOs)和天然键轨道(NBO)电荷群。计算结果表明,设计的抗氧化剂与 O2 实现抗氧化效果所需的反应吉布斯能障比聚乙烯链低约 0.8 eV。此外,由于反应吉布斯能垒较低,设计的抗氧化剂接受 H 的反应活性位点位于 CO 基团的 O 上。所提出的机理将有助于理解抗氧化剂的分子功能,并进一步拓宽未来先进电力电缆热塑性绝缘材料的设计思路。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

摘要图片

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross-Linked Polyethylene and the Antioxidation Mechanism

Cross-linked polyethylene (XLPE) insulation has been used in most advanced power cable technology. Strategies for decreasing the amount of antioxidants have been proposed to reduce conductivity further. In this study, the structural design of a new dual-functional antioxidant has been established. Theoretical investigation of the antioxidative behavior and grafting reaction of the new antioxidant by ultraviolet (UV) radiation was performed using the density functional theory (DFT) method. The reaction potential energy information of the six reaction channels at the B3LYP/6-311+G (d,p) level was obtained. Frontier molecular orbitals (MOs) and natural bond orbital (NBO) charge populations of the designed antioxidant molecule were analyzed. The calculation results indicate that the reaction Gibbs energy barrier of the designed antioxidant and O2 required to achieve the antioxidative effect is about 0.8 eV lower than that of the polyethylene chain. Moreover, due to the lower reaction Gibbs energy barrier, the reaction active site of the designed antioxidant accepting H is located on the O of the CO groups. The proposed mechanism would be beneficial to understanding the molecular functions of antioxidants and further broadening the design ideas of thermoplastic insulation materials for future advanced power cables.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
期刊最新文献
Issue Information The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First-Principles Study Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl-Teller Potential Model ISI Energy Change Due to an Edge Deletion First-Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water-Splitting Material: Blue-P/Hf2CO2 vdW Heterostructure
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1