Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes

2012 ◽  
Vol 10 (1-3) ◽  
pp. 42-80 ◽  
Author(s):  
Elena A. Algaer ◽  
Florian Müller-Plathe
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Liquids ◽  
Molecular Dynamics Calculations

Effects of Stone-Wales Defects on the Thermal Conductivity of Carbon Nanotubes

2012 ◽  
Vol 134 (9) ◽  
Author(s):  
Li Wei ◽  
Feng Yanhui ◽  
Peng Jia ◽  
Zhang Xinxin
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Ambient Temperature ◽  
Temperature Profile ◽  
Defect Position ◽  
Non Equilibrium Molecular Dynamics ◽  
Increasing Temperature ◽  
Dynamics Method

The thermal conductivity of carbon nanotubes with Stone-Wales (SW) defects was investigated using non-equilibrium molecular dynamics method. The defect effects were analyzed by the temperature profile and local thermal resistance of the nanotubes with one or more SW defects and further compared with perfect tubes. The influences of the defect concentration, the length, the chirality and the radius of tubes and the ambient temperature were studied. It was demonstrated that a sharp jump in the temperature profile occurred at defect position due to a higher local thermal resistance, thus dramatically reducing the thermal conductivity of the nanotube. As the number of SW defects increases, the thermal conductivity decreases. Relative to the chirality, the radius has greater effects on the thermal conductivity of tubes with SW defects. With the similar radius, the thermal conductivity of armchair nanotube is higher than that of zigzag one. The shorter nanotube is more sensitive to the defect than the longer one. Thermal conductivity of the nanotube increases with ambient temperature, reaches a peak, and then decreases with increasing temperature.

Thermal properties of pillared-graphene nanostructures

2015 ◽  
Vol 1727 ◽  
Author(s):  
M. Rifu ◽  
K. Shintani
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics Simulation ◽  
Thermal Conductivities ◽  
Graphene Nanostructures

ABSTRACTThe thermal conductivities of pillared-graphene nanostructures (PGNSs) are obtained using nonequilibrium molecular-dynamics simulation. It is revealed their thermal conductivities are much smaller than the thermal conductivities of carbon nanotubes (CNTs). This fact is explained by examining the density of states (DOS) of the local phonons of PGNSs. It is also found the thermal conductivity of a PGNS linearly decreases with the increase of the inter-pillar distance.

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

2015 ◽  
Vol 1096 ◽  
pp. 520-523
Author(s):  
Yun Peng Song ◽  
Yan He ◽  
Yuan Zheng Tang
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Heat Conduction ◽  
Covalent Bonding ◽  
Methyl Groups ◽  
Leading Role ◽  
Adsorbed Carbon ◽  
Adsorption Density ◽  
Rapid Drop

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.

scholarly journals The Thermal Conductivity of Carbon Nanotubes with Defects and Intramolecular Junctions

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Qiaoli Zhou ◽  
Fanyan Meng ◽  
Zhuhong Liu ◽  
Sanqiang Shi
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Temperature Profile ◽  
Free Path ◽  
Mean Free Path ◽  
Nonequilibrium Molecular Dynamics ◽  
Large Temperature ◽  
Large Temperature Gradient

The thermal conductivity of various carbon nanotubes with defects or intramolecular junctions was studied using nonequilibrium molecular dynamics approach. The results show that the thermal conductivity of both armchair and zigzag carbon nanotubes increased with the decrease of the radius of the tube. The thermal conductivity of armchair tube is higher than that of zigzag tube when the radii of the two tubes are kept almost same. Discontinuities appear on the temperature profile along the tube axial at the region of IMJ, resulting in the large temperature gradient and thus lower thermal conductivity of(n,n)/(m,0)tube with one IMJ and(m,0)/(n,n)/(m,0)tube with two IMJs. For the(m,0)/(n,n)/(m,0)tube with two IMJs, phonon mean free path of the middle(n,n)tube is much smaller than that of the isolate(n,n)tube.

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.

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