Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation

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The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green's function approach. Specially, there are two main findings from our calculation: (1). the thermal conductivity can reach a high value of 310 W/K/m in a 100 nm polyethylene chain at room temperature; (2). the Young's modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85% ± 0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene.