| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Thermal Conduction in a Single Polyethylene Chain Using Molecular Dynamics Simulations |
| HU Guo-Jie, CAO Bing-Yang**, LI Yuan-Wei |
Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing 100084
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| Cite this article: |
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HU Guo-Jie, CAO Bing-Yang, LI Yuan-Wei 2014 Chin. Phys. Lett. 31 086501 |
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Abstract Research on the thermal conduction in a single polymer chain is significant for the improvement of the thermal property of bulk polymer materials. We calculate the thermal conductivity of a single polyethylene (PE) chain by using both the Green–Kubo approach and a nonequilibrium molecular dynamics simulation method. The results suggest that the thermal conductivity of an individual polymer chain is very high although bulk PE is a thermal insulator, even divergent in our case. Moreover, the thermal conductivity of PE chains is observed to increase with the chain length.
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| PACS: |
65.80.-g
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(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
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66.30.hk
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(Polymers)
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61.41.+e
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(Polymers, elastomers, and plastics)
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