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Silicone rubber has an important application as a thermal interface material for its advantages in insulation, heat resistance, etc. The thermal conductivities at different crosslinking densities are calculated by non-equilibrium molecular dynamics. The results show that the thermal conductivity increases with crosslinking density increasing. The thermal conductivity can increase by 40% when the crosslinking density is 80%, which is because the spatial network structure formed by crosslinking shortens the length of heat transfer along the atomic chain, which makes the thermal conductivity increase greatly. The position of crosslinking bond has little effect on the thermal conductivity under the same crosslinking density, i.e. there is no significant difference in the thermal conductivity of the cross-linked structure between the end-cross-linking position and the middle-cross-linking position. However, the increase of the interval between the crosslinking points is beneficial to the increase of the thermal conductivity. The phonon densities of state under different crosslinking densities are calculated, and the heat conduction mechanism of crosslinking structure is analyzed.
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Keywords:
- silicone rubber /
- thermal conductivity /
- crosslinking density /
- non-equilibrium molecular dynamic
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图 2 甲基乙烯基硅橡胶和交联剂DBPMH的分子式
Figure 2. Molecular formula of methyl vinyl silicone rubber and crosslinker DBPMH.
图 3 甲基乙烯基硅橡胶和DBPMH的反应 (a) 硅橡胶两个甲基中的碳原子形成交联键; (b) 双键中的碳原子与甲基中的碳原子形成交联键
Figure 3. Reaction of methyl vinyl silicone rubber with DBPMH.
图 4 交联反应的流程
Figure 4. Process of crosslinking reaction.
图 5 设定的反应活性原子R1和R2
Figure 5. Set reactive active atoms R1 and R2.
图 6 建立新键的过程示意图
Figure 6. Process diagram of creating new bond.
图 7 不同交联密度下的结构示意图
Figure 7. Structure diagram under different crosslinking density.
图 8 冷热端能量随模拟时间的变化
Figure 8. Energy variation at hot and cold ends.
图 9 交联密度对热导率的影响
Figure 9. Influence of crosslinking density on thermal conductivity.
图 10 不同交联密度下结构的密度
Figure 10. Structure density under different crosslinking density.
图 11 由密度导致的热导率增大与模拟对比
Figure 11. Comparison between the increase of thermal conductivity caused by density and simulation results.
图 12 反应活性原子不同位置分布 (a)均匀; (b)端部; (c)中间
Figure 12. Positions distribution of reactive atoms.
图 13 反应活性点在不同位置时交联密度对热导率的影响
Figure 13. Effect of crosslinking density on thermal conductivity at different positions of reactive atoms.
图 14 不同反应活性点间隔的分子链 (a)间隔为4; (b)间隔为6
Figure 14. Molecular chains with different reactive atoms intervals.
图 15 不同反应活性点间隔对热导率的影响
Figure 15. The effect of reaction active atoms intervals on thermal conductivity.
图 16 不同归一化交联密度下的质量密度
Figure 16. Density under different normalized crosslinking density.
图 17 质量密度和热导率的相关性
Figure 17. Correlation between mass density and thermal conductivity.
图 18 间隔为2时不同交联密度下的声子态密度分布 (a) Si原子; (b) O原子
Figure 18. Distribution of phonon density of states under different crosslinking densities at atoms interval 2: (a) Si; (b) O.
图 19 间隔为4时不同交联密度下的声子态密度分布 (a) Si原子; (b) O原子
Figure 19. Distribution of phonon density of states under different crosslinking densities at atoms interval 4 (a) Si; (b) O
表 1 归一化交联密度的计算
Table 1. Calculation of normalized crosslinking density.
体积 交联密度 归一化交联密度 间隔2 V2 C2 C2 间隔4 V4 C4 $C4 \times V2/V4$ 间隔6 V6 C6 $ C6 \times V2/V6 $ 
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[1] Balandin A A 2009 IEEE Spectrum 46 34
Google Scholar
[2] 李琴, 刘海东, 朱敏波 2006 电子工艺技术 27 165
Google Scholar
Li Q, Liu H D, Zhu M B 2006 Electron. Process Technol. 27 165
Google Scholar
[3] 杨邦朝, 陈文媛, 曾理, 胡永达 中国电子学会第十四届电子元件学术年会论文集, 中国西宁, 2006年8月15—19日 第111页
Yang B C, Chen W Y, Zeng L, Hu Y D 2006 China Academic Journal Electronic Publishing House, Xining, China, August 15–19, 2006 p111 (in Chinese)
[4] Liu C H, Huang H, Wu Y, Fan S 2004 Appl. Phys. Lett. 84 4248
Google Scholar
[5] 陈杰, 张欢 2018 广州化学 43 35
Google Scholar
Chen J, Zhang H 2018 Guangzhou Chem. 43 35
Google Scholar
[6] Kanari K, Ozawa a 1973 Polym. J. 4 372
Google Scholar
[7] Kikugawa G, Desai T G, Keblinski P, Ohara T 2013 J. Appl. Phys. 114 034302
Google Scholar
[8] Li J, Zhang X, Yuen M F, Liu L, Zhang K 2014 15th International Conference on Electronic Packaging Technology (ICEPT), Chengdu, China, August 12–15, 2014 p329
[9] Terao T, Lussetti E, Müller-Plathe F 2007 Phys. Rev. E 75 057701
Google Scholar
[10] Luo T, Esfarjani K, Shiomi J, Henry A, Gang C 2011 J. Appl. Phys. 109 074321
Google Scholar
[11] NOSÉ S 1984 Mol. Phys. 52 255
Google Scholar
[12] Xu W, Wu Y, Zhu Y, Liang X G 2020 Chin. Phys. B 29 46601
Google Scholar
[13] Algaer E, Müller-Plathe F 2012 Soft Mater. 10 42-80
[14] 黄文润 2009 热硫化硅橡胶 (成都: 四川科学技术出版社)
Huang W R 2009 Heat Vulcanizing Silicone Rubber (Chengdu: Sichuan Science and Technology Press) (in Chinese)
[15] Sun H 1998 J. Phys. Chem. B 102 7338
Google Scholar
[16] Popovic R S, 王韶晖 1998 橡胶参考资料 28 8
Google Scholar
Popovic R S, Wang S H 1998 Rubber Ref. 28 8
Google Scholar
[17] 胡东红, 吴季怀, 沈振 1998 华侨大学学报: 自然科学版 19 375
Google Scholar
Hu D H, Wu J H, Shen Z 1998 J. Huaqiao Univ., Nat. Sci. 19 375
Google Scholar
[18] Stoica T J 1994 Mater. Res. Bull. 29 813
Google Scholar
[19] Heino P 2007 Eur. Phys. J. B 60 171
Google Scholar
[20] Kong L T 2011 Comput. Phys. Commun. 182 2201
Google Scholar
[21] Kong L T, Bartels G, Campañá C, Denniston C, Müser M H 2009 Comput. Phys. Commun. 180 1004
Google Scholar
[22] Campañá C, Mueser M H 2006 Phys. Rev. B 74 075420
Google Scholar
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