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Article

Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study

by
Yi Yang
1,
Jing Cao
2,
Ning Wei
1,*,
Donghui Meng
3,
Lina Wang
3,
Guohua Ren
3,
Rongxin Yan
3,* and
Ning Zhang
1,*
1
College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling 712100, China
2
State Key Laboratory of Eco-hydraulics in Northwest Arid Region of China, Xi’an University of Technology, Xi’an 710048, China
3
Beijing Institute of Spacecraft Environment Engineering, Beijing 100094, China
*
Authors to whom correspondence should be addressed.
Molecules 2019, 24(6), 1103; https://doi.org/10.3390/molecules24061103
Submission received: 13 February 2019 / Revised: 11 March 2019 / Accepted: 12 March 2019 / Published: 20 March 2019
(This article belongs to the Special Issue Materials Chemistry of Fullerenes, Graphenes and Carbon Nanotubes)
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Abstract

In this paper, the thermal properties of graphene oxide (GO) with vacancy defects were studied using a non-equilibrium molecular dynamics method. The results showed that the thermal conductivity of GO increases with the model length. A linear relationship of the inverse length and inverse thermal conductivity was observed. The thermal conductivity of GO decreased monotonically with an increase in the degree of oxidation. When the degree of oxidation was 10%, the thermal conductivity of GO decreased by ~90% and this was almost independent of chiral direction. The effect of vacancy defect on the thermal conductivity of GO was also considered. The size effect of thermal conductivity gradually decreases with increasing defect concentration. When the vacancy defect ratio was beyond 2%, the thermal conductivity did not show significant change with the degree of oxidation. The effect of vacancy defect on thermal conductivity is greater than that of oxide group concentration. Our results can provide effective guidance for the designed GO microstructures in thermal management and thermoelectric applications.
Keywords: graphene oxide; thermal conductivity; vacancy defect graphene oxide; thermal conductivity; vacancy defect

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MDPI and ACS Style

Yang, Y.; Cao, J.; Wei, N.; Meng, D.; Wang, L.; Ren, G.; Yan, R.; Zhang, N. Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study. Molecules 2019, 24, 1103. https://doi.org/10.3390/molecules24061103

AMA Style

Yang Y, Cao J, Wei N, Meng D, Wang L, Ren G, Yan R, Zhang N. Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study. Molecules. 2019; 24(6):1103. https://doi.org/10.3390/molecules24061103

Chicago/Turabian Style

Yang, Yi, Jing Cao, Ning Wei, Donghui Meng, Lina Wang, Guohua Ren, Rongxin Yan, and Ning Zhang. 2019. "Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study" Molecules 24, no. 6: 1103. https://doi.org/10.3390/molecules24061103

APA Style

Yang, Y., Cao, J., Wei, N., Meng, D., Wang, L., Ren, G., Yan, R., & Zhang, N. (2019). Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study. Molecules, 24(6), 1103. https://doi.org/10.3390/molecules24061103

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