{"title":"化学接枝三元乙丙橡胶改善电荷捕获、防潮性和耐热解性的分子模拟见解","authors":"Mingze Gao, Zhongyuan Li, Weifeng Sun","doi":"10.1149/2162-8777/ad6c7e","DOIUrl":null,"url":null,"abstract":"This study explores and verifies the chemical modifications achieved by grafting 4-formylcyclohexyl heptanoate (FH) and 4-(2,5-dioxopyrrolidin-1-yl) cyclohexane-1-carbaldehyde (CC) onto ethylene propylene diene monomer (EPDM) elastomer, a prevalent dielectric material used for reinforced insulation in cable accessories. Employing a rigorous theoretical methodology combining first-principles calculations, molecular dynamics, and Monte Carlo molecular simulations, we elucidate the intricate effects of these chemical-graft modifications on the polymeric structure of EPDM to resist charge transport, moisture-aging, and thermal impact of partial discharge. Our investigation uncovers the emergence of both shallow and deep charge traps within the material, effectively mitigating electron avalanche breakdown. Additionally, we scrutinize the influence of two proposed organic species, acting as grafting agents, on several crucial properties of EPDM including water adsorption uptake, heat capacity, molecular thermal vibration, and polymer pyrolysis. These modifications substantially bolster EPDM’s resistance to high-temperature electrical breakdown and water thermodynamic adsorption, while also enhancing its thermal stability, rendering the proposed chemical-graft modifications an effective way and underling mechanisms for ameliorating electrical insulation performances of EPDM elastomer. Our findings highlight the significant potential of graft modification in molecular structures through comprehensive molecular simulations, offering valuable insights for advancing competent elastomeric polymers in cable accessory insulation.","PeriodicalId":11496,"journal":{"name":"ECS Journal of Solid State Science and Technology","volume":"161 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Simulation Insights into Chemical-Grafted EPDM for Improving Charge Traps, Moisture Resistance, and Pyrolysis Tolerance\",\"authors\":\"Mingze Gao, Zhongyuan Li, Weifeng Sun\",\"doi\":\"10.1149/2162-8777/ad6c7e\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This study explores and verifies the chemical modifications achieved by grafting 4-formylcyclohexyl heptanoate (FH) and 4-(2,5-dioxopyrrolidin-1-yl) cyclohexane-1-carbaldehyde (CC) onto ethylene propylene diene monomer (EPDM) elastomer, a prevalent dielectric material used for reinforced insulation in cable accessories. Employing a rigorous theoretical methodology combining first-principles calculations, molecular dynamics, and Monte Carlo molecular simulations, we elucidate the intricate effects of these chemical-graft modifications on the polymeric structure of EPDM to resist charge transport, moisture-aging, and thermal impact of partial discharge. Our investigation uncovers the emergence of both shallow and deep charge traps within the material, effectively mitigating electron avalanche breakdown. Additionally, we scrutinize the influence of two proposed organic species, acting as grafting agents, on several crucial properties of EPDM including water adsorption uptake, heat capacity, molecular thermal vibration, and polymer pyrolysis. These modifications substantially bolster EPDM’s resistance to high-temperature electrical breakdown and water thermodynamic adsorption, while also enhancing its thermal stability, rendering the proposed chemical-graft modifications an effective way and underling mechanisms for ameliorating electrical insulation performances of EPDM elastomer. Our findings highlight the significant potential of graft modification in molecular structures through comprehensive molecular simulations, offering valuable insights for advancing competent elastomeric polymers in cable accessory insulation.\",\"PeriodicalId\":11496,\"journal\":{\"name\":\"ECS Journal of Solid State Science and Technology\",\"volume\":\"161 1\",\"pages\":\"\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-08-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ECS Journal of Solid State Science and Technology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1149/2162-8777/ad6c7e\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ECS Journal of Solid State Science and Technology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1149/2162-8777/ad6c7e","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Molecular Simulation Insights into Chemical-Grafted EPDM for Improving Charge Traps, Moisture Resistance, and Pyrolysis Tolerance
This study explores and verifies the chemical modifications achieved by grafting 4-formylcyclohexyl heptanoate (FH) and 4-(2,5-dioxopyrrolidin-1-yl) cyclohexane-1-carbaldehyde (CC) onto ethylene propylene diene monomer (EPDM) elastomer, a prevalent dielectric material used for reinforced insulation in cable accessories. Employing a rigorous theoretical methodology combining first-principles calculations, molecular dynamics, and Monte Carlo molecular simulations, we elucidate the intricate effects of these chemical-graft modifications on the polymeric structure of EPDM to resist charge transport, moisture-aging, and thermal impact of partial discharge. Our investigation uncovers the emergence of both shallow and deep charge traps within the material, effectively mitigating electron avalanche breakdown. Additionally, we scrutinize the influence of two proposed organic species, acting as grafting agents, on several crucial properties of EPDM including water adsorption uptake, heat capacity, molecular thermal vibration, and polymer pyrolysis. These modifications substantially bolster EPDM’s resistance to high-temperature electrical breakdown and water thermodynamic adsorption, while also enhancing its thermal stability, rendering the proposed chemical-graft modifications an effective way and underling mechanisms for ameliorating electrical insulation performances of EPDM elastomer. Our findings highlight the significant potential of graft modification in molecular structures through comprehensive molecular simulations, offering valuable insights for advancing competent elastomeric polymers in cable accessory insulation.
期刊介绍:
The ECS Journal of Solid State Science and Technology (JSS) was launched in 2012, and publishes outstanding research covering fundamental and applied areas of solid state science and technology, including experimental and theoretical aspects of the chemistry and physics of materials and devices.
JSS has five topical interest areas:
carbon nanostructures and devices
dielectric science and materials
electronic materials and processing
electronic and photonic devices and systems
luminescence and display materials, devices and processing.