Thermal conductivity dependence on chain length in amorphous polymers

We apply united-atom (UA) nonequilibrium molecular dynamics simulations to predict the thermal conductivity for amorphous polyethylene at room temperature with chain length (CL) increasing from 4 to 1260. The thermal conductivity is determined by the competition of the two mechanisms: (1) The collision among the UA beads and (2) the phonon vibration. The collision mechanism mainly dominates CL <= 7, while the phonon vibration mechanism mainly determines CL >= 140. The competition between the two mechanisms determines 12 <= CL <= 140. In particular, the thermal conductivity for 8 <= CL <= 11 cannot be obtained accurately due to the aggregation of the beads. (C) 2013 AIP Publishing LLC.