Thermal transport in semicrystalline polyethylene by molecular dynamics simulation

Lu, Tingyu; Kim, Kyunghoon; Li, Xiaobo; Zhou, Jun; Chen, Gang; Liu, Jun

doi:10.1063/1.5006889

Title: Thermal transport in semicrystalline polyethylene by molecular dynamics simulation

Journal Article · Thu Jan 04 00:00:00 EST 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5006889· OSTI ID:1511161

Lu, Tingyu ^[1]; Kim, Kyunghoon ^[2]; Li, Xiaobo ^[3]; Zhou, Jun ^[4]; Chen, Gang ^[5];

^[2]

Tongji University, Shanghai (China); North Carolina State Univ., Raleigh, NC (United States)
North Carolina State Univ., Raleigh, NC (United States)
Huazhong University of Science and Technology, Wuhan (China)
Tongji University, Shanghai (China)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Recent research has highlighted the potential to achieve high-thermal-conductivity polymers by aligning their molecular chains. Combined with other merits, such as low-cost, corrosion resistance, and light weight, such polymers are attractive for heat transfer applications. Due to their quasi-one-dimensional structural nature, the understanding on the thermal transport in those ultra-drawn semicrystalline polymer fibers or films is still lacking. Here, we built the ideal repeating units of semicrystalline polyethylene and studied their dependence of thermal conductivity on different crystallinity and interlamellar topology using the molecular dynamics simulations. We found that the conventional models, such as the Choy-Young's model, the series model, and Takayanagi's model, cannot accurately predict the thermal conductivity of the quasi-one-dimensional semicrystalline polyethylene. A modified Takayanagi's model was proposed to explain the dependence of thermal conductivity on the bridge number at intermediate and high crystallinity. We also analyzed the heat transfer pathways and demonstrated the substantial role of interlamellar bridges in the thermal transport in the semicrystalline polyethylene. Lastly, our work could contribute to the understanding of the structure–property relationship in semicrystalline polymers and shed some light on the development of plastic heat sinks and thermal management in flexible electronics.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-02ER45977

OSTI ID:: 1511161

Alternate ID(s):: OSTI ID: 1415667

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 1; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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