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:
-
[2];
[1]
- Huazhong Univ. of Science and Technology, Wuhan Hubei (China)
- North Carolina State Univ., Raleigh, NC (United States)
- 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); 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. https://doi.org/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. https://doi.org/10.1063/1.5086453. https://www.osti.gov/servlets/purl/1594119.
@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 = {Tue Apr 23 00:00:00 EDT 2019},
month = {Tue Apr 23 00:00:00 EDT 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 16 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Coherent Phonon Heat Conduction in Superlattices
journal, November 2012
- Luckyanova, M. N.; Garg, J.; Esfarjani, K.
- Science, Vol. 338, Issue 6109
Effect of chain conformation in the phonon transport across a Si-polyethylene single-molecule covalent junction
journal, June 2011
- Sasikumar, Kiran; Keblinski, Pawel
- Journal of Applied Physics, Vol. 109, Issue 11
Novel Polyethylene Fibers of Very High Thermal Conductivity Enabled by Amorphous Restructuring
journal, July 2017
- Zhu, Bowen; Liu, Jing; Wang, Tianyu
- ACS Omega, Vol. 2, Issue 7
Super-drawing of ultrahigh molecular weight polyethylene. 1. Effect of techniques on drawing of single crystal mats
journal, March 1988
- Kanamoto, Tetsuo; Tsuruta, Akeharu; Tanaka, Koji
- Macromolecules, Vol. 21, Issue 2
Elastic modulus and thermal conductivity of ultradrawn polyethylene
journal, December 1999
- Choy, C. L.; Wong, Y. W.; Yang, G. W.
- Journal of Polymer Science Part B: Polymer Physics, Vol. 37, Issue 23
Metallic-like thermal conductivity in a lightweight insulator: Solid-state processed Ultra High Molecular Weight Polyethylene tapes and films
journal, August 2017
- Ronca, Sara; Igarashi, Tamito; Forte, Giuseppe
- Polymer, Vol. 123
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments
journal, October 1993
- Sun, H.
- Macromolecules, Vol. 26, Issue 22
A review of simulation methods in micro/nanoscale heat conduction
journal, October 2018
- Bao, Hua; Chen, Jie; Gu, Xiaokun
- ES Energy & Environment
High thermal conductivity of polyethylene nanowire arrays fabricated by an improved nanoporous template wetting technique
journal, April 2011
- Cao, Bing-Yang; Li, Yuan-Wei; Kong, Jie
- Polymer, Vol. 52, Issue 8
Polyethylene nanofibres with very high thermal conductivities
journal, March 2010
- Shen, Sheng; Henry, Asegun; Tong, Jonathan
- Nature Nanotechnology, Vol. 5, Issue 4
Molecular Dynamics Simulations of Ordering of Poly(dimethylsiloxane) under Uniaxial Stress †
journal, March 2006
- Lacevic, Naida M.; Maxwell, Robert S.; Saab, Andrew
- The Journal of Physical Chemistry B, Vol. 110, Issue 8
Tuning the thermal conductivity of polymers with mechanical strains
journal, May 2010
- Liu, Jun; Yang, Ronggui
- Physical Review B, Vol. 81, Issue 17
Phonon coupling and transport in individual polyethylene chains: a comparison study with the bulk crystal
journal, January 2017
- Wang, Xinjiang; Kaviany, Massoud; Huang, Baoling
- Nanoscale, Vol. 9, Issue 45
Thermal conductivity in ultraoriented polyethylene
journal, June 1992
- Mergenthaler, D. B.; Pietralla, M.; Roy, S.
- Macromolecules, Vol. 25, Issue 13
1D-to-3D transition of phonon heat conduction in polyethylene using molecular dynamics simulations
journal, October 2010
- Henry, Asegun; Chen, Gang; Plimpton, Steven J.
- Physical Review B, Vol. 82, Issue 14
A Molecular Dynamics Simulation of heat Conduction of a Finite Length Single-Walled Carbon Nanotube
journal, January 2003
- Maruyama, Shigeo
- Microscale Thermophysical Engineering, Vol. 7, Issue 1
Thermal Conductivity of High-Modulus Polymer Fibers
journal, June 2013
- Wang, Xiaojia; Ho, Victor; Segalman, Rachel A.
- Macromolecules, Vol. 46, Issue 12, p. 4937-4943
Morphology-influenced thermal conductivity of polyethylene single chains and crystalline fibers
journal, November 2012
- Zhang, Teng; Luo, Tengfei
- Journal of Applied Physics, Vol. 112, Issue 9
Thermal Conductivity and Diffusivity of High-Strength Polymer Fibers
journal, September 1997
- Fujishiro, Hiroyuki; Ikebe, Manabu; Kashima, Toshihiro
- Japanese Journal of Applied Physics, Vol. 36, Issue Part 1, No. 9A
Continuous fabrication platform for highly aligned polymer films
journal, September 2014
- Loomis, James; Ghasemi, Hadi; Huang, Xiaopeng
- TECHNOLOGY, Vol. 02, Issue 03
Effect of lattice mismatch on phonon transmission and interface thermal conductance across dissimilar material interfaces
journal, August 2012
- Li, Xiaobo; Yang, Ronggui
- Physical Review B, Vol. 86, Issue 5
Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects
journal, October 2017
- Shulumba, Nina; Hellman, Olle; Minnich, Austin J.
- Physical Review Letters, Vol. 119, Issue 18
High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations
journal, December 2008
- Henry, Asegun; Chen, Gang
- Physical Review Letters, Vol. 101, Issue 23
Introduction to physical polymer science
journal, May 1988
- Brooks, B. W.
- The Chemical Engineering Journal, Vol. 38, Issue 1
Works referencing / citing this record:
Elasticity and thermal transport of commodity plastics
journal, December 2019
- Ruscher, Céline; Rottler, Jörg; Boott, Charlotte E.
- Physical Review Materials, Vol. 3, Issue 12
Elasticity and thermal transport of commodity plastics
text, January 2019
- Ruscher, Celine; Rottler, Joerg; Boott, Charlotte
- arXiv