Molecular Dynamic Study on Thermal Conductivity of Methyl-Chemisorption Carbon Nanotubes

Yun Peng Song; Yan He; Yuan Zheng Tang

doi:10.4028/www.scientific.net/AMR.1096.520

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1096Molecular Dynamic Study on Thermal Conductivity of...

Molecular Dynamic Study on Thermal Conductivity of Methyl-Chemisorption Carbon Nanotubes

Abstract:

The thermal conductivity at 300K of (6, 6) carbon nanotubes and chemi-adsorbed carbon nanotubes with methyl groups at random positions through covalent bonding (chemisorption) has been calculated as a function of adsorption density using molecular dynamics. The results exhibit a rapid drop in thermal conductivity with chemisorptions, even chemisorption as little as 1.0% of the nanotube carbon atoms reduces the thermal conductivity significantly. Investigate its reason, defects caused by chemisorption blocking the transmission of phonons which plays a leading role in the heat conduction of nanotubes, affecting the temperature distribution and energy transmission, leading to the thermal conductivity decline.

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Periodical:

Advanced Materials Research (Volume 1096)

Pages:

520-523

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1096.520

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Online since:

April 2015

Authors:

Yun Peng Song, Yan He*, Yuan Zheng Tang

Keywords:

Carbon Nanotube (CN), Chemisorption, Molecular Dynamic (MD), Thermal Conductivity

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