Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation
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) th...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2013
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| Online Access: | https://hdl.handle.net/10356/95477 http://hdl.handle.net/10220/9280 |
| _version_ | 1826126292931575808 |
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| author | Jiang, Jin-Wu Zhao, Junhua Zhou, Kun Rabczuk, Timon |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Jiang, Jin-Wu Zhao, Junhua Zhou, Kun Rabczuk, Timon |
| author_sort | Jiang, Jin-Wu |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T06:50:18Z |
| format | Journal Article |
| id | ntu-10356/95477 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:50:18Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/954772023-03-04T17:18:07Z Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation Jiang, Jin-Wu Zhao, Junhua Zhou, Kun Rabczuk, Timon School of Mechanical and Aerospace Engineering 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. Published version 2013-02-27T05:11:56Z 2019-12-06T19:15:42Z 2013-02-27T05:11:56Z 2019-12-06T19:15:42Z 2012 2012 Journal Article Jiang, J. W., Zhao, J., Zhou, K., & Rabczuk, T. (2012). Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation. Journal of Applied Physics, 111(12). 0021-8979 https://hdl.handle.net/10356/95477 http://hdl.handle.net/10220/9280 10.1063/1.4729489 en Journal of Applied Physics © 2012 American Institute of Physics. This paper was published in Journal of Applied Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4729489]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. application/pdf |
| spellingShingle | Jiang, Jin-Wu Zhao, Junhua Zhou, Kun Rabczuk, Timon Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation |
| title | Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation |
| title_full | Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation |
| title_fullStr | Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation |
| title_full_unstemmed | Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation |
| title_short | Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation |
| title_sort | superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation |
| url | https://hdl.handle.net/10356/95477 http://hdl.handle.net/10220/9280 |
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