skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)

Abstract

Carbon nanostructures such as carbon nanotube (CNT), graphene, and carbon fibers can be used as fillers in amorphous polymers to improve their thermal properties. In this study, the effect of covalent bonding of CNT with poly(ether ketone) (PEK) on interfacial thermal interactions is investigated using non-equilibrium molecular dynamics simulations. The number of covalent bonds between (20, 20) CNT and PEK is varied in the range of 0–80 (0%–6.25%), and the thermal boundary conductance is computed. The analysis reveals that covalent functionalization of CNT atoms can enhance the thermal boundary conductance by an order of magnitude compared to the non-functionalized CNT-PEK interface at a high degree of CNT functionalization. Besides strengthening the thermal coupling, covalent functionalization is also shown to modify the phonon spectra of CNT. The transient spectral energy analysis shows that the crosslinks cause faster energy exchange from CNT to PEK in different frequency bands. The oxygen atom of hydroxyl group of PEK contributes energy transfer in the low frequency band, while aromatic and carbonyl carbon atoms play a more significant role in high frequency bands. In addition, by analyzing the relaxation time of the spectral temperature of different frequency bands of CNT, it is revealed that with increasingmore » number of bonds, both lower frequency vibrational modes and higher frequency modes efficiently couple across the CNT-PEK interface and contribute in thermal energy transfer from CNT to the matrix.« less

Authors:
;  [1];  [2];  [3];  [4];  [3]
  1. G.W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)
  2. School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi (China)
  3. Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Dayton, Ohio 45433 (United States)
  4. (United States)
Publication Date:
OSTI Identifier:
22598811
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 9; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; BONDING; CARBON FIBERS; CARBON NANOTUBES; CHEMICAL BONDS; COMPUTERIZED SIMULATION; COVALENCE; ENERGY ANALYSIS; ENERGY TRANSFER; ETHERS; GRAPHENE; INTERFACES; KETONES; MOLECULAR DYNAMICS METHOD; OXYGEN; PHONONS; POLYMERS; RELAXATION TIME; THERMODYNAMIC PROPERTIES

Citation Formats

Huang, Haoxiang, Kumar, Satish, E-mail: satish.kumar@me.gatech.edu, Chen, Liang, Varshney, Vikas, Universal Technology Corporation, Dayton, Ohio 45432, and Roy, Ajit K. Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone). United States: N. p., 2016. Web. doi:10.1063/1.4961604.
Huang, Haoxiang, Kumar, Satish, E-mail: satish.kumar@me.gatech.edu, Chen, Liang, Varshney, Vikas, Universal Technology Corporation, Dayton, Ohio 45432, & Roy, Ajit K. Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone). United States. doi:10.1063/1.4961604.
Huang, Haoxiang, Kumar, Satish, E-mail: satish.kumar@me.gatech.edu, Chen, Liang, Varshney, Vikas, Universal Technology Corporation, Dayton, Ohio 45432, and Roy, Ajit K. Wed . "Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)". United States. doi:10.1063/1.4961604.
@article{osti_22598811,
title = {Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)},
author = {Huang, Haoxiang and Kumar, Satish, E-mail: satish.kumar@me.gatech.edu and Chen, Liang and Varshney, Vikas and Universal Technology Corporation, Dayton, Ohio 45432 and Roy, Ajit K.},
abstractNote = {Carbon nanostructures such as carbon nanotube (CNT), graphene, and carbon fibers can be used as fillers in amorphous polymers to improve their thermal properties. In this study, the effect of covalent bonding of CNT with poly(ether ketone) (PEK) on interfacial thermal interactions is investigated using non-equilibrium molecular dynamics simulations. The number of covalent bonds between (20, 20) CNT and PEK is varied in the range of 0–80 (0%–6.25%), and the thermal boundary conductance is computed. The analysis reveals that covalent functionalization of CNT atoms can enhance the thermal boundary conductance by an order of magnitude compared to the non-functionalized CNT-PEK interface at a high degree of CNT functionalization. Besides strengthening the thermal coupling, covalent functionalization is also shown to modify the phonon spectra of CNT. The transient spectral energy analysis shows that the crosslinks cause faster energy exchange from CNT to PEK in different frequency bands. The oxygen atom of hydroxyl group of PEK contributes energy transfer in the low frequency band, while aromatic and carbonyl carbon atoms play a more significant role in high frequency bands. In addition, by analyzing the relaxation time of the spectral temperature of different frequency bands of CNT, it is revealed that with increasing number of bonds, both lower frequency vibrational modes and higher frequency modes efficiently couple across the CNT-PEK interface and contribute in thermal energy transfer from CNT to the matrix.},
doi = {10.1063/1.4961604},
journal = {Journal of Applied Physics},
number = 9,
volume = 120,
place = {United States},
year = {Wed Sep 07 00:00:00 EDT 2016},
month = {Wed Sep 07 00:00:00 EDT 2016}
}