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Title: Roles of kink on the thermal transport in single polyethylene chains

Abstract

The trans-gauche state transformation commonly exists in polymers. However, the fundamental understanding of the roles of kink (gauche state) on the thermal energy transport in polymer chains is rather limited. From atomic simulations, we show that kinks greatly scatter phonons in single polyethylene chains, and even a single kink can reflect more than half of the phonons. Further studies show that kinks not only add extra thermal resistance to the chain but also break the whole chain into small segments and each with reduced thermal conductivity. Finally, a simple series thermal resistance model is proposed to estimate the effective thermal conductivity of single polymer chains with multiple kinks.

Authors:
 [1];  [1]; ORCiD logo [2];  [3]; ORCiD logo [1]
  1. Huazhong Univ. of Science and Technology, Wuhan Hubei (China)
  2. North Carolina State Univ., Raleigh, NC (United States)
  3. Massachusetts Inst. of Technology, 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) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1594119
Alternate Identifier(s):
OSTI ID: 1508436
Grant/Contract Number:  
FG02-02ER45977; 51506062; 51776080
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 125; Journal Issue: 16; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING

Citation Formats

Duan, Xuhui, Li, Zehuan, Liu, Jun, Chen, Gang, and Li, Xiaobo. Roles of kink on the thermal transport in single polyethylene chains. United States: N. p., 2019. Web. doi:10.1063/1.5086453.
Duan, Xuhui, Li, Zehuan, Liu, Jun, Chen, Gang, & Li, Xiaobo. Roles of kink on the thermal transport in single polyethylene chains. United States. doi:10.1063/1.5086453.
Duan, Xuhui, Li, Zehuan, Liu, Jun, Chen, Gang, and Li, Xiaobo. Tue . "Roles of kink on the thermal transport in single polyethylene chains". United States. doi:10.1063/1.5086453.
@article{osti_1594119,
title = {Roles of kink on the thermal transport in single polyethylene chains},
author = {Duan, Xuhui and Li, Zehuan and Liu, Jun and Chen, Gang and Li, Xiaobo},
abstractNote = {The trans-gauche state transformation commonly exists in polymers. However, the fundamental understanding of the roles of kink (gauche state) on the thermal energy transport in polymer chains is rather limited. From atomic simulations, we show that kinks greatly scatter phonons in single polyethylene chains, and even a single kink can reflect more than half of the phonons. Further studies show that kinks not only add extra thermal resistance to the chain but also break the whole chain into small segments and each with reduced thermal conductivity. Finally, a simple series thermal resistance model is proposed to estimate the effective thermal conductivity of single polymer chains with multiple kinks.},
doi = {10.1063/1.5086453},
journal = {Journal of Applied Physics},
number = 16,
volume = 125,
place = {United States},
year = {2019},
month = {4}
}

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This content will become publicly available on April 23, 2020
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