1D-to-3D transition of phonon heat conduction in polyethylene using molecular dynamics simulations

The thermal conductivity of nanostructures generally decreases with decreasing size because of classical size effects. The axial thermal conductivity of polymer chain lattices, however, can exhibit the opposite trend, because of reduced chain-chain anharmonic scattering. This unique feature gives rise to an interesting one-dimensional-to-three-dimensional transition in phonon transport. We study this transition by calculating the thermal conductivity of polyethylene with molecular dynamics simulations. The results are important for designing inexpensive high thermal-conductivity polymers.United States. Dept. of EnergyNational Science Foundation (U.S.) (Grant no. CBET-0755825