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

Jin Wu Jiang; Junhua Zhao; Kun Zhou; Timon Rabczuk

doi:10.1063/1.4729489

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

Jin Wu Jiang, Junhua Zhao, Kun Zhou, Timon Rabczuk

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

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 Wm ^-1 K ^-1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (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.

Original language	English
Article number	124304
Journal	Journal of Applied Physics
Volume	111
Issue number	12
DOIs	https://doi.org/10.1063/1.4729489
Publication status	Published - 2012 Jun 15

Bibliographical note

Funding Information:
The work was supported by the Grant Research Foundation (DFG) Germany and by Academic Research Fund Tier 1 from Ministry of Education, Singapore (Grant No. RG 56/11).

ASJC Scopus subject areas

General Physics and Astronomy

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title = "Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation",

abstract = "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 Wm -1 K -1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (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.",

author = "Jiang, {Jin Wu} and Junhua Zhao and Kun Zhou and Timon Rabczuk",

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AU - Jiang, Jin Wu

AU - Zhao, Junhua

AU - Zhou, Kun

AU - Rabczuk, Timon

N1 - Funding Information: The work was supported by the Grant Research Foundation (DFG) Germany and by Academic Research Fund Tier 1 from Ministry of Education, Singapore (Grant No. RG 56/11).

PY - 2012/6/15

Y1 - 2012/6/15

N2 - 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 Wm -1 K -1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (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.

AB - 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 Wm -1 K -1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (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.

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

Abstract

Bibliographical note

ASJC Scopus subject areas

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