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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) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at roomThe 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.show moreshow less

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Metadaten
Document Type:Article
Author: Jin-Wu Jiang, Dr. Jun-Hua Zhao, K. Zhou, Timon RabczukORCiDGND
DOI (Cite-Link):https://doi.org/10.1063/1.4729489Cite-Link
Parent Title (English):Journal of Applied Physics
Language:English
Date of Publication (online):2017/08/26
Year of first Publication:2012
Release Date:2017/08/26
Publishing Institution:Bauhaus-Universität Weimar
Institutes:Fakultät Bauingenieurwesen / Institut für Strukturmechanik
GND Keyword:Angewandte Mathematik; Strukturmechanik
Dewey Decimal Classification:600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften
500 Naturwissenschaften und Mathematik / 510 Mathematik / 519 Wahrscheinlichkeiten, angewandte Mathematik
BKL-Classification:31 Mathematik / 31.80 Angewandte Mathematik
50 Technik allgemein / 50.31 Technische Mechanik
Licence (German):License Logo Copyright All Rights Reserved - only metadata