RT Journal Article ID 694c54411c7a7720 A1 Liao, Quanwen A1 Liu, Zhichun A1 Yang, Jinguo A1 Liu, Wei T1 STUDY OF THE DEPENDENCE OF THE THERMAL CONDUCTIVITY OF A SINGLE POLYETHYLENE CHAIN ON LENGTH, TEMPERATURE, AND MECHANICAL STRAIN USING MOLECULAR DYNAMICS SIMULATIONS JF International Journal of Energy for a Clean Environment JO IJECE YR 2015 FD 2016-06-29 VO 16 IS 1-4 SP 61 OP 69 K1 polyethylene K1 thermal conductivity K1 temperature dependence K1 mechanical strain K1 molecular dynamics simulation AB Although bulk polyethylene, as a thermal insulator, has an extremely low thermal conductivity, an individual polyethylene chain showed a very high thermal conductivity. Exploring the thermal transport in a single polyethylene chain is significant for broadening application of polymers with better thermal properties. In this paper, we numerically investigate the thermal conductivity of an individual polyethylene chain by the Green−Kubo approach. We report the dependence of its thermal conductivity upon length, temperature, and mechanical strain, respectively. The results suggest that the thermal conductivity of an individual polyethylene chain depends greatly on the temperature and shows an interesting trend over the length under different temperatures. The influence of the temperature on the convergence of the thermal conductivity is also studied here. Moreover, the mechanical strain is observed to improve the thermal conductivity significantly. The thermal conductivity increases with the mechanical strain. The power spectra are used to analyze the phonon properties at different temperatures and mechanical strains. This study could guide the development of advanced high-thermal-conductivity polymers and polymer-based nanocomposites. PB Begell House LK https://www.dl.begellhouse.com/journals/6d18a859536a7b02,120c6e40607ab05e,694c54411c7a7720.html