Thermal transport in semicrystalline polyethylene by molecular dynamics simulation
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1511161
- Alternate Identifier(s):
- OSTI ID: 1415667
- Grant/Contract Number:
- FG02-02ER45977
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 1; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 42 ENGINEERING
Citation Formats
Lu, Tingyu, Kim, Kyunghoon, Li, Xiaobo, Zhou, Jun, Chen, Gang, and Liu, Jun. Thermal transport in semicrystalline polyethylene by molecular dynamics simulation. United States: N. p., 2018.
Web. doi:10.1063/1.5006889.
Lu, Tingyu, Kim, Kyunghoon, Li, Xiaobo, Zhou, Jun, Chen, Gang, & Liu, Jun. Thermal transport in semicrystalline polyethylene by molecular dynamics simulation. United States. https://doi.org/10.1063/1.5006889
Lu, Tingyu, Kim, Kyunghoon, Li, Xiaobo, Zhou, Jun, Chen, Gang, and Liu, Jun. Thu .
"Thermal transport in semicrystalline polyethylene by molecular dynamics simulation". United States. https://doi.org/10.1063/1.5006889. https://www.osti.gov/servlets/purl/1511161.
@article{osti_1511161,
title = {Thermal transport in semicrystalline polyethylene by molecular dynamics simulation},
author = {Lu, Tingyu and Kim, Kyunghoon and Li, Xiaobo and Zhou, Jun and Chen, Gang and Liu, Jun},
abstractNote = {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.},
doi = {10.1063/1.5006889},
journal = {Journal of Applied Physics},
number = 1,
volume = 123,
place = {United States},
year = {Thu Jan 04 00:00:00 EST 2018},
month = {Thu Jan 04 00:00:00 EST 2018}
}
Web of Science
Figures / Tables:
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