Interfacial Thermal Resistance and Thermal Rectification in Graphene with Geometric Variations of Doped Nitrogen: A Molecular Dynamics Study

2014 ◽  
Vol 1081 ◽  
pp. 338-342 ◽  
Author(s):  
Jing Hui Shi ◽  
Guang Yang ◽  
Xia Long Li ◽  
Xi Huang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Interfacial Thermal Resistance ◽  
Thermal Rectification ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Increasing Temperature

Using classical non-equilibrium molecular dynamics simulations (NEMD), the interfacial thermal resistance and thermal rectification of nitrogen-doped zigzag graphene (NDZG) are investigated. Two different structural models about nitrogen-doped graphene are constructed. It is found that the interfacial thermal resistance at the location of nitrogen-doping causes severe reduction in thermal conductivity of the NDZG. Thermal rectification of the triangular single-nitrogen-doped graphene (SNDG) decreases with increasing temperature. However, thermal rectification is not detected in the parallel various–nitrogen-doped graphene (VNDG). These results suggest that SNDG might be a promising structure for thermal device.

Evaluation of Thermal Rectification at the Interface of Double-Layered Nanofilm by Molecular Dynamics Simulations

2008 ◽  
Author(s):  
Juekuan Yang ◽  
Zhenghua Liu ◽  
Yujuan Wang ◽  
Yunfei Chen
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Dynamics Simulation ◽  
Interfacial Thermal Resistance ◽  
Thermal Rectification ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Increasing Temperature

The thermal rectification at the interface of double-layered nanofilm is investigated by molecular dynamics simulation. It is found that the interfacial thermal resistance is asymmetric, namely, it depends on the direction of heat flow across the interface. And at high temperature, the rectification of interfacial thermal resistance decreases with increasing temperature. The simulation results also demonstrated that the rectifying effects can not be interpreted only by temperature difference at interface.

Thermal conductivity and interfacial Thermal Resistance Behavior for the Polyaniline (C3N)– boron carbide (BC3) Heterostructure

2021 ◽  
Author(s):  
Arian Mayelifartash ◽  
Mohammad Ali Abdol ◽  
Sadegh Sadeghzadeh
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Boron Carbide ◽  
Molecular Dynamics Simulations ◽  
Thermal Conductance ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

In this paper, by employing non-equilibrium molecular dynamics simulations (NEMD), the thermal conductance of hybrid formed by polyaniline (C3N) and boron carbide (BC3) in both armchair and zigzag configurations has...

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.

Molecular Dynamics Study of Interfacial Thermal Resistance of Mercapto-Alkanol Self-Assembled Monolayer and Water

2009 ◽  
Author(s):  
Touru Kawaguchi ◽  
Gota Kikugawa ◽  
Ikuya Kinefuchi ◽  
Taku Ohara ◽  
Shinichi Yatuzuka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Thermal Resistance ◽  
Chem Phys ◽  
Nonequilibrium Molecular Dynamics ◽  
Interfacial Thermal Resistance ◽  
Water Molecules ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH2)11OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2)11CH3) SAM adsorbed on Au(111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

Modeling the interfacial thermal resistance of diamond nanorod composites and related materials

2014 ◽  
Vol 03 (03) ◽  
pp. 1450014 ◽  
Author(s):  
Tad Whiteside ◽  
Marie A. Priest ◽  
Clifford W. Padgett
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Thermal Resistance ◽  
Composite System ◽  
Functional Group ◽  
Alkyl Chain ◽  
Alkyl Chain Length ◽  
Interfacial Thermal Resistance ◽  
Alkyl Chains ◽  
Dynamics Simulations

In this paper, the effect on the interfacial thermal resistance between a composite system composed of a carbon nanotube or diamond nanorod and an octane matrix by the functionalization of those nanostructures with alkyl chains has been examined using molecular dynamics simulations. The effect of functionalization was studied by varying the percent functionalization from 0.00% to 2.00% using octyl as the functional group. As the percent functionalization increased, both systems showed a decrease in the interfacial thermal resistance. At 1.00% functionalization, as the alkyl chain length was increased from one to eight atoms, the interfacial thermal resistance of the carbon nanotube systems decreased to a minimum, while in the diamond nanorod system the interfacial thermal resistance remained constant.

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