Phonon coupling and transport in individual polyethylene chains: a comparison study with the bulk crystal.


Using the first-principles-based anharmonic lattice dynamics, we calculate the thermal conductivities (κ) of both bulk and single-chain polyethylene (PE) and characterize the mode-wise phonon transport and scattering channels. A significantly higher room-temperature axial thermal conductivity in single-chain PE (1400 W m-1 K-1) is observed compared to bulk… (More)
DOI: 10.1039/c7nr06216h


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