Thermal conductivity of carbon nanotube—polyamide-6,6 nanocomposites: Reverse non-equilibrium molecular dynamics simulations

2011 ◽  
Vol 135 (18) ◽  
pp. 184905 ◽  
Author(s):  
Mohammad Alaghemandi ◽  
Florian Müller-Plathe ◽  
Michael C. Böhm
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

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...

Molecular Dynamics Simulations of Relaxation and Heat Conduction in One-Dimensional FPU β Lattice

2009 ◽  
Author(s):  
Quan-Wen Hou ◽  
Bing-Yang Cao ◽  
Zeng-Yuan Guo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Flux ◽  
Heat Conduction ◽  
Relaxation Rate ◽  
Molecular Dynamics Simulations ◽  
One Dimensional ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

The phonon relaxation and heat conduction of the Femi-Pasta-Ulam β lattice are studied via molecular dynamics simulations. The phonon relaxation rate is calculated from the energy autocorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations. The relaxation rate as a function of wave vector k is estimated to be proportional to k1.688, which leads to a N0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation. This result is in agreement with that obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of thermal conductivity as 0.415. Our results confirm the N2/5 divergence in one-dimensional FPU β lattice. The effect of the heat flux on the thermal conductivity is also studied by imposing large temperature differences on the two ends of the lattice in non-equilibrium molecular dynamics simulations. The results indicate that the thermal conductivity is insensitive to the heat flux under our simulation conditions, and the linear response theory is widely applicable.

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