Molecular dynamics simulation of thermal conductivity of silicone rubber

doi:10.1088/1674-1056/ab7743

中国物理B ›› 2020, Vol. 29 ›› Issue (4): 46601-046601.doi: 10.1088/1674-1056/ab7743

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Molecular dynamics simulation of thermal conductivity of silicone rubber

Wenxue Xu(徐文雪), Yanyan Wu(吴雁艳), Yuan Zhu(祝渊), Xin-Gang Liang(梁新刚)

1 School of Aerospace Engineering, Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;
2 College of Innovation and Entrepreneurship, Southern University of Science and Technology, Shenzhen 518055, China

收稿日期:2019-12-18 修回日期:2020-02-09 出版日期:2020-04-05 发布日期:2020-04-05
通讯作者: Xin-Gang Liang E-mail:liangxg@tsinghua.edu.cn
基金资助:
Project supported by the Science Fund for Creative Research Groups of the National Natural Science Foundation of China (Grant No. 51621062) and the National Natural Science Foundation of China (Grant No. 51802144).

Molecular dynamics simulation of thermal conductivity of silicone rubber

Wenxue Xu(徐文雪)¹, Yanyan Wu(吴雁艳)², Yuan Zhu(祝渊)², Xin-Gang Liang(梁新刚)¹

1 School of Aerospace Engineering, Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;
2 College of Innovation and Entrepreneurship, Southern University of Science and Technology, Shenzhen 518055, China

Received:2019-12-18 Revised:2020-02-09 Online:2020-04-05 Published:2020-04-05
Contact: Xin-Gang Liang E-mail:liangxg@tsinghua.edu.cn
Supported by:
Project supported by the Science Fund for Creative Research Groups of the National Natural Science Foundation of China (Grant No. 51621062) and the National Natural Science Foundation of China (Grant No. 51802144).

摘要/Abstract

摘要： Silicone rubber is widely used as a kind of thermal interface material (TIM) in electronic devices. However few studies have been carried out on the thermal conductivity mechanism of silicone rubber. This paper investigates the thermal conductivity mechanism by non-equilibrium molecular dynamics (NEMD) in three aspects: chain length, morphology, and temperature. It is found that the effect of chain length on thermal conductivity varies with morphologies. In crystalline state where the chains are aligned, the thermal conductivity increases apparently with the length of the silicone-oxygen chain, the thermal conductivity of 79 nm-long crystalline silicone rubber could reach 1.49 W/(m·K). The thermal conductivity of amorphous silicone rubber is less affected by the chain length. The temperature dependence of thermal conductivity of silicone rubbers with different morphologies is trivial. The phonon density of states (DOS) is calculated and analyzed. The results indicate that crystalline silicone rubber with aligned orientation has more low frequency phonons, longer phonon MFP, and shorter conducting path, which contribute to a larger thermal conductivity.

关键词: silicone rubber, chain length, thermal conductivity, molecular dynamics simulation

Abstract: Silicone rubber is widely used as a kind of thermal interface material (TIM) in electronic devices. However few studies have been carried out on the thermal conductivity mechanism of silicone rubber. This paper investigates the thermal conductivity mechanism by non-equilibrium molecular dynamics (NEMD) in three aspects: chain length, morphology, and temperature. It is found that the effect of chain length on thermal conductivity varies with morphologies. In crystalline state where the chains are aligned, the thermal conductivity increases apparently with the length of the silicone-oxygen chain, the thermal conductivity of 79 nm-long crystalline silicone rubber could reach 1.49 W/(m·K). The thermal conductivity of amorphous silicone rubber is less affected by the chain length. The temperature dependence of thermal conductivity of silicone rubbers with different morphologies is trivial. The phonon density of states (DOS) is calculated and analyzed. The results indicate that crystalline silicone rubber with aligned orientation has more low frequency phonons, longer phonon MFP, and shorter conducting path, which contribute to a larger thermal conductivity.

Key words: silicone rubber, chain length, thermal conductivity, molecular dynamics simulation

中图分类号: (Thermal diffusion and diffusive energy transport)

66.10.cd

66.30.hk (Polymers) 66.70.-f (Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)

徐文雪, 吴雁艳, 祝渊, 梁新刚. Molecular dynamics simulation of thermal conductivity of silicone rubber[J]. 中国物理B, 2020, 29(4): 46601-046601.

Wenxue Xu(徐文雪), Yanyan Wu(吴雁艳), Yuan Zhu(祝渊), Xin-Gang Liang(梁新刚). Molecular dynamics simulation of thermal conductivity of silicone rubber[J]. Chin. Phys. B, 2020, 29(4): 46601-046601.

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Molecular dynamics simulation of thermal conductivity of silicone rubber

Molecular dynamics simulation of thermal conductivity of silicone rubber

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