Abstract
Stretched polyethylene (PE) fibers are found to have super high thermal conductivity, while the bulk of polyethylene is usually thermal insulating even for those with high crystalline degree. A molecular dynamic simulation is deliberately carried out to examine the relationship between chain configuration and thermal conductivity of polyethylene. In this simulation study, independent and interacting PE chains being stretched are compared with the aim to find out the effect of stretching on thermal conductivity of PE. Various crystallization conditions for PE bulk are considered. It is found that heat transports predominately along the covalent chain rather than across chains in PE crystals. Our simulation study helps to understand experimental findings on thermal conductivity of PE at different states. We also predict that amorphous PE may be super thermally conductive if chains are strictly stretched along heat flux.
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Mamunya, Y. P.; Davydenko, V. V.; Pissis, P.; Lebedev, E. V. Electrical and thermal conductivity of polymers filled with metal powders. Eur. Polym. J.2002, 38, 1887–1897.
Evgin, T.; Koca, H. D.; Horny, N.; Turgut, A.; Tavman, I. H.; Chirtoc, M.; Omastová, M.; Novak, I. Effect of aspect ratio on thermal conductivity of high density polyethylene/multi-walled carbon nanotubes nanocomposites. Compos. Pt. A-Appl. Sci. Manuf.2016, 82, 208–2013.
Hong, W. T.; Tai, N. H. Investigations on the thermal conductivity of composites reinforced with carbon nanotubes. Diam. Relat. Mater.2008, 17, 1577–1581.
Yang, J.; Zhang, E.; Li, X.; Zhang, Y.; Qu, J.; Yu, Z. Z. Cellulose/graphene aerogel supported phase change composites with high thermal conductivity and good shape stability for thermal energy storage. Carbon2016, 98, 50–57.
Huang, J. R.; Zhu, Y. T.; Xu, L.; Chen, J.; Jiang, W.; Nie, X. Massive enhancement in the thermal conductivity of polymer composites by trapping graphene at the interface of a polymer blend. Compos. Sci. Technol.2016, 129, 160–165.
Yu, S. Z.; Hing, P.; Hu, X. Thermal conductivity of polystyrene-aluminum nitride composite. Compos. Pt. A-Appl. Sci. Manuf.2002, 33, 0–292.
Pezzotti, G.; Kamada, I.; Miki, S. Thermal conductivity of AlN/polystyrene interpenetrating networks. J. Eur. Ceram. Soc.2000, 20, 1197–1203.
Morelli, D. T.; Heremans, J. P. Thermal conductivity of germanium, silicon, and carbon nitrides. Appl. Phys. Lett.2002, 81, 5126–5128.
Zhang, R. H.; Shi, X. T.; Tang, L.; Liu, Z.; Zhang, J. L.; Guo, Y. Q.; Gu, J. W. Thermally conductive and insulating epoxy composites by synchronously incorporating Si-sol functionalized glass fibers and boron nitride fillers. Chinese J. Polym. Sci.2020, 38, 730–739.
Yang, X. T.; Fan, S. G.; Li, Y.; Guo, Y. Q.; Li, Y. G.; Ruan, K. P.; Zhang, S. M.; Zhang, J. L.; Kong, J.; Gu, J. W. Synchronously improved electromagnetic interference shielding and thermal conductivity for epoxy nanocomposites by constructing 3D copper nanowires/thermally annealed graphene aerogel framework. Compos. Pt. A-Appl. Sci. Manuf.2020, 128, 105670.
Ma, T. B.; Zhao, Y. S.; Ruan, K. P.; Liu, X. R.; Zhang, J. L.; Guo, Y. Q.; Yang, X. T.; Kong, J.; Guo, J. W. Highly thermal conductivities, excellent mechanical robustness and flexibility, and outstanding thermal stabilities of aramid nanofifiber composite papers with nacre-mimetic layered structures. ACS Appl. Mater. Interfaces2020, 12, 1677–1686.
Guo, Y. Q.; Ruan, K. P.; Shi, X. T.; Yang, X. T.; Gu, J. W. Factors affecting thermal conductivities of the polymers and polymer composites: a review. Compos. Sci. Technol.2020, 19, 108134.
Sperling, L. H. in Introduction to physical polymer science, 4th Ed. John Wiley & Sons Inc, 2005, p. 845.
Peacock, A. Handbook of polyethylene: structures, properties and applications. Sib. Math. J.2000, 40, 1146–1156.
David, D. J.; Misra, A. in Relating materials properties to structure: handbook and aoftware for polymer calculations and materials properties. Technomic, PA, 1999, p. 17–49.
Henry, A.; Chen, G. High thermal conductivity of single polyethylene chains using molecular dynamics simulations. Phys. Rev. Lett.2008, 101, 235502.
Shen, S.; Henry, A.; Tong, J.; Zheng, R.; Chen, G. Polyethylene nanofibres with very high thermal conductivities. Nat. Nanotechnol.2010, 5, 251–255.
Henry, A.; Chen, G.; Plimpton, S. J.; Thompson, A. 1D-to-3D transition of phonon heat conduction in polyethylene using molecular dynamics simulations. Phys. Rev. B2010, 82, 144308.
Zhang, T.; Luo, T. F. Morphology-influenced thermal conductivity of polyethylene single chains and crystalline fibers. J. Appl. Phys. 2012, 112, 094304.
Luo, D.; Huang, C.; Huang, Z. Decreased thermal conductivity of polyethylene chain influenced by short chain branching. J. Heat Transfer.2018, 140, 031302.
Tu, R.; Liao, Q.; Zeng, L.; Liu, Z.; Liu, W. Impact of torsion and stretching on the thermal conductivity of polyethylene strands. Appl. Phys. Lett.2017, 110, 101905.
Wang, X. J.; Kaviany M.; Huang, B. L. Phonon coupling and transport in individual polyethylene chains: a comparison study with the bulk crystal. Nanoscale2017, 9, 18022–18031.
Loomis, J.; Ghasemi, H.; Huang, X. P.; Thoppey, N.; Wang, J.; Tong, J. K.; Xu, Y.; Li, X.; Lin, C. T.; Chen, G. Continuous fabrication platform for highly aligned polymer films. Technology2014, 2, 189–199.
Xu, Y. F.; Kraemer, D.; Song, B.; Zhang, J; Zhou, J. W.; Loomis, J.; Wang, J. J.; Li, M. D.; Ghasemi, H.; Huang, X. P.; Li, X. B.; Chen, G. Nanostructured polymer films with metal-like thermal conductivity. Nat. Commun.2019, 10, 1771.
Robbins, A. B.; Minnich, A. J. Crystalline polymers with exceptionally low thermal conductivity studied using molecular dynamics. Appl. Phys. Lett.2015, 107, 201908.
Accelrys Software Inc. Materials Studio Release Notes, Release 7.0. San Diego, Accelrys Software Inc., 2013.
Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. An ab Initio CFF93 all-atom force field for polycarbonates. J. Am. Chem. Soc.1994, 116, 2978–2987.
Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys.1995, 117, 1–19.
Takeuchi, H. Structure formation during the crystallization induction period of a short chain-molecule system: a molecular dynamics study. J. Chem. Phys.1998, 109, 5614–5621.
Schelling, P. K.; Phillpot, S. R.; Keblinski, P. Comparison of atomic-level simulation methods for computing thermal conductivity. Phys. Rev. B2002, 65, 144306.
Schelling, P. K.; Phillpot, S. R.; Keblinski, P. Kapitza conductance and phonon scattering at grain boundaries by simulation. J. Appl. Phys.2004, 95, 6082–6091.
Oligschkeger, C.; Schön, J. C. Simulation of thermal conductivity and heat transport in solids. Phys. Rev. B1999, 59, 4125–4133.
Luo, T. F.; Esfarjani, K.; Shiomi, J.; Henry, A.; Chen, G. Molecular dynamics simulation of thermal energy transport in polydimethylsiloxane. J. Appl. Phys.2011, 109, 074321.
Liu, J.; Yang, R. Length-dependent thermal conductivity of single extended polymer chains. Phys. Rev. B2012, 86, 104307.
Singh, V.; Bougher, T. L.; Weathers, A.; Cai, Y.; Bi, K.; Pettes, M. T.; McMenamin, S. A.; Lv, W.; Resler, D. P.; Gattuso, T. R.; Altman, D. H.; Sandhage, K. H.; Shi, L.; Henry, A.; Cola, B. A. High thermal conductivity of chain-oriented amorphous polythiophene. Nat. Nanotechnol.2014, 9, 384–390.
Zhu, B. W.; Liu, J.; Wang, T. Y.; Han, M.; Valloppilly, S.; Xu, S.; Wang, X. W. Novel polyethylene fibers of very high thermal conductivity enabled by amorphous restructuring. ACS Omega2017,2, 3931–3944.
Gu, J. W.; Yang, X. T.; Lv, Z. Y.; Li, N.; Liang, C. B.; Zhang, Q. Y. Functionalized graphite nanoplatelets/epoxy resin nanocomposites with high thermal conductivity. Int. J. Heat Mass Transf.2016, 92, 15–22.
Zhang, Y. H.; Park, S. J. In situ shear-induced mercapto group-activated graphite nanoplatelets for fabricating mechanically strong and thermally conductive elastomer composites for thermal management applications. Compos. Pt. A Appl. Sci. Manuf.2018, 112, 40–48.
Liu, Z.; Li, J. H.; Liu, X. H. Novel functionalized BN nanosheets/epoxy composites with advanced thermal conductivity and mechanical properties. ACS Appl. Mater. Interfaces2020, 12, 6503–6515.
Acknowledgments
This work was financially supported by the National Key R&D Program of China (No. 2017YFB0406204), the National Natural Science Foundation of China (No. 51973002), and University Institution of High Performance Rubber Materials of Anhui Province.
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Zhang, X., Wang, Y., Xia, R. et al. Effect of Chain Configuration on Thermal Conductivity of Polyethylene—A Molecular Dynamic Simulation Study. Chin J Polym Sci 38, 1418–1425 (2020). https://doi.org/10.1007/s10118-020-2466-y
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DOI: https://doi.org/10.1007/s10118-020-2466-y