The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the {\it 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 (ultimate) strain before undergoing structural phase transition into gaseous ethylene.
@article{arxiv.1203.3369,
title = {Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from {\it ab initio} calculation},
author = {Jin-Wu Jiang and Junhua Zhao and Kun Zhou and Timon Rabczuk},
journal= {arXiv preprint arXiv:1203.3369},
year = {2013}
}