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Chin. Phys. B, 2020, Vol. 29(4): 046601    DOI: 10.1088/1674-1056/ab7743

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
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.
Keywords:  silicone rubber      chain length      thermal conductivity      molecular dynamics simulation  
Received:  18 December 2019      Revised:  09 February 2020      Accepted manuscript online: 
PACS: (Thermal diffusion and diffusive energy transport) (Polymers)  
  66.70.-f (Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)  
Fund: 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).
Corresponding Authors:  Xin-Gang Liang     E-mail:

Cite this article: 

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 2020 Chin. Phys. B 29 046601

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