Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes

2006 ◽  
Vol 350 (1-2) ◽  
pp. 150-153 ◽  
Author(s):  
Kedong Bi ◽  
Yunfei Chen ◽  
Juekuan Yang ◽  
Yujuan Wang ◽  
Minhua Chen
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon

Thermal Conductivity of Individual Single-Wall Carbon Nanotubes

2006 ◽  
Vol 129 (6) ◽  
pp. 705-716 ◽  
Author(s):  
Jennifer R. Lukes ◽  
Hongliang Zhong
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Heat Current ◽  
Single Wall Carbon ◽  
Simulation Methodology

Despite the significant amount of research on carbon nanotubes, the thermal conductivity of individual single-wall carbon nanotubes has not been well established. To date only a few groups have reported experimental data for these molecules. Existing molecular dynamics simulation results range from several hundred to 6600 W∕m K and existing theoretical predictions range from several dozens to 9500 W∕m K. To clarify the several-order-of-magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several individual (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. Nanotube lengths ranging from 5 nm to 40 nm are investigated. The results indicate that thermal conductivity increases with nanotube length, varying from about 10 W∕m to 375 W∕m K depending on the various simulation conditions. Phonon decay times on the order of hundreds of fs are computed. These times increase linearly with length, indicating ballistic transport in the nanotubes. A simple estimate of speed of sound, which does not require involved calculation of dispersion relations, is presented based on the heat current autocorrelation decay. Agreement with the majority of theoretical/computational literature thermal conductivity data is achieved for the nanotube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.

Thermal Conductivity of Single-Wall Carbon Nanotubes

2004 ◽  
Author(s):  
Hongliang Zhong ◽  
Jennifer R. Lukes
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Simulation Methodology

Despite the significant amount of research on single-wall carbon nanotubes, their thermal conductivity has not been well established. To date only one experimental thermal conductivity measurement has been reported for these molecules around room temperature, with large uncertainty in the thermal conductivity values. Existing theoretical predictions based on molecular dynamics simulation range from several hundred to 6600 W/m-K. In an attempt to clarify the order-of magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. The present results indicate that thermal conductivity ranges from about 30–300 W/m-K depending on the various simulation conditions. The results are unconverged and keep increasing at the longest tube length, 40 nm. Agreement with the majority of literature data is achieved for the tube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.

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