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Molecular dynamics simulation of the thermophysical properties of phase change material

Rao Zhong-Hao Wang Shuang-Feng Zhang Yan-Lai Peng Fei-Fei Cai Song-Heng

Molecular dynamics simulation of the thermophysical properties of phase change material

Rao Zhong-Hao, Wang Shuang-Feng, Zhang Yan-Lai, Peng Fei-Fei, Cai Song-Heng
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  • Received Date:  23 August 2012
  • Accepted Date:  08 October 2012
  • Published Online:  05 March 2013

Molecular dynamics simulation of the thermophysical properties of phase change material

  • 1. Key Laboratory of Enhanced Heat Transfer and Energy Conservation of the Ministry of Education, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 51276068).

Abstract: The phase change material (PCM), which is based on straight-chain alkanes, has received more and more attention for thermal management. To explore the mechanism of the thermal property of PCM from the microscopic scale, the molecular model of the PCM which consists of n-dodecane with amorphous structure is established in this study. The molecular dynamics (MD) simulation is performed with periodic boundary conditions and COMPASS force field. The melting temperature of n-dodecane is also determined by differential scanning calorimeter (DSC). The results show that the deviation of the isobaric heat capacity of the n-dodecane based PCM by MD method from the perviously reported value is 6.5%. The deviation of the simulated melting temperature of the PCM from the value from the DSC analysis is 7.6%. The simulated thermal conductivity of the PCM shows a slightly decreasing trend with pressure increasing, in a range of 0.1–0.4 W·m-1·K-1.

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