{"title":"功能修饰对 h-BN/epoxy 纳米复合材料热性能和机械性能的影响","authors":"Chengdi Xiao, Wenqiang Shu, Zhenguo Xing, Haitao Zhang, Xixin Rao","doi":"10.1007/s13233-024-00275-5","DOIUrl":null,"url":null,"abstract":"<div><p>Continual miniaturization and increased power density of microelectronic devices lead to greater heat generation, necessitating the use of thermal interface materials with superior thermal conductivity to ensure device reliability and safety. This study utilizes non-equilibrium molecular dynamics (NEMD) simulations to investigate the enhancement mechanisms of thermodynamic and mechanical properties in hexagonal boron nitride/epoxy resin (<i>h</i>-BN/EP) composites upon the addition of aliphatic (C<sub>5</sub>H<sub>12</sub>O), covalent (silane coupling agent KH560), and non-covalent (dopamine, DA) functional groups. The results indicate that functionalizing <i>h</i>-BN with these groups significantly enhances the thermal conductivity of the epoxy composites, especially when two types of functional groups are used simultaneously. In particular, composites modified with KH560-treated DA exhibited the highest increase in thermal conductivity, achieving 0.761 W·m<sup>−1</sup>·K<sup>−1</sup> with only 10% vol <i>h</i>-BN filler. Additionally, the dual-modified composites also showed a significant improvement in Young's modulus, reaching 7.908 Gpa, an increase of 26.97% over traditional EP. Vibrational density of states (VDOS) analysis confirmed that the aromatic and covalent structures in the functional groups facilitate thermal dissipation. This study offers critical theoretical insights into the improved heat transfer and filler-interface interactions in functionalized <i>h</i>-BN/EP composites, providing a foundation for developing high-performance thermal management materials in advanced electronic systems.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Comparison of thermal and mechanical properties of epoxy resin composites after functional group modification</p></div></div></figure></div></div>","PeriodicalId":688,"journal":{"name":"Macromolecular Research","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Effects of functional modification on the thermal and mechanical properties of h-BN/epoxy nanocomposites\",\"authors\":\"Chengdi Xiao, Wenqiang Shu, Zhenguo Xing, Haitao Zhang, Xixin Rao\",\"doi\":\"10.1007/s13233-024-00275-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Continual miniaturization and increased power density of microelectronic devices lead to greater heat generation, necessitating the use of thermal interface materials with superior thermal conductivity to ensure device reliability and safety. This study utilizes non-equilibrium molecular dynamics (NEMD) simulations to investigate the enhancement mechanisms of thermodynamic and mechanical properties in hexagonal boron nitride/epoxy resin (<i>h</i>-BN/EP) composites upon the addition of aliphatic (C<sub>5</sub>H<sub>12</sub>O), covalent (silane coupling agent KH560), and non-covalent (dopamine, DA) functional groups. The results indicate that functionalizing <i>h</i>-BN with these groups significantly enhances the thermal conductivity of the epoxy composites, especially when two types of functional groups are used simultaneously. In particular, composites modified with KH560-treated DA exhibited the highest increase in thermal conductivity, achieving 0.761 W·m<sup>−1</sup>·K<sup>−1</sup> with only 10% vol <i>h</i>-BN filler. Additionally, the dual-modified composites also showed a significant improvement in Young's modulus, reaching 7.908 Gpa, an increase of 26.97% over traditional EP. Vibrational density of states (VDOS) analysis confirmed that the aromatic and covalent structures in the functional groups facilitate thermal dissipation. This study offers critical theoretical insights into the improved heat transfer and filler-interface interactions in functionalized <i>h</i>-BN/EP composites, providing a foundation for developing high-performance thermal management materials in advanced electronic systems.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Comparison of thermal and mechanical properties of epoxy resin composites after functional group modification</p></div></div></figure></div></div>\",\"PeriodicalId\":688,\"journal\":{\"name\":\"Macromolecular Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-06-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Macromolecular Research\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s13233-024-00275-5\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"POLYMER SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecular Research","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s13233-024-00275-5","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
Effects of functional modification on the thermal and mechanical properties of h-BN/epoxy nanocomposites
Continual miniaturization and increased power density of microelectronic devices lead to greater heat generation, necessitating the use of thermal interface materials with superior thermal conductivity to ensure device reliability and safety. This study utilizes non-equilibrium molecular dynamics (NEMD) simulations to investigate the enhancement mechanisms of thermodynamic and mechanical properties in hexagonal boron nitride/epoxy resin (h-BN/EP) composites upon the addition of aliphatic (C5H12O), covalent (silane coupling agent KH560), and non-covalent (dopamine, DA) functional groups. The results indicate that functionalizing h-BN with these groups significantly enhances the thermal conductivity of the epoxy composites, especially when two types of functional groups are used simultaneously. In particular, composites modified with KH560-treated DA exhibited the highest increase in thermal conductivity, achieving 0.761 W·m−1·K−1 with only 10% vol h-BN filler. Additionally, the dual-modified composites also showed a significant improvement in Young's modulus, reaching 7.908 Gpa, an increase of 26.97% over traditional EP. Vibrational density of states (VDOS) analysis confirmed that the aromatic and covalent structures in the functional groups facilitate thermal dissipation. This study offers critical theoretical insights into the improved heat transfer and filler-interface interactions in functionalized h-BN/EP composites, providing a foundation for developing high-performance thermal management materials in advanced electronic systems.
期刊介绍:
Original research on all aspects of polymer science, engineering and technology, including nanotechnology
Presents original research articles on all aspects of polymer science, engineering and technology
Coverage extends to such topics as nanotechnology, biotechnology and information technology
The English-language journal of the Polymer Society of Korea
Macromolecular Research is a scientific journal published monthly by the Polymer Society of Korea. Macromolecular Research publishes original researches on all aspects of polymer science, engineering, and technology as well as new emerging technologies using polymeric materials including nanotechnology, biotechnology, and information technology in forms of Articles, Communications, Notes, Reviews, and Feature articles.