scholarly journals Length dependence of thermal conductivity by approach-to-equilibrium molecular dynamics

2016 ◽  
Vol 94 (5) ◽  
Author(s):  
Hayat Zaoui ◽  
Pier Luca Palla ◽  
Fabrizio Cleri ◽  
Evelyne Lampin
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Approach To Equilibrium ◽  
Length Dependence

scholarly journals Thermal conductivity of glassy GeTe4by first-principles molecular dynamics

2017 ◽  
Vol 19 (15) ◽  
pp. 9729-9732 ◽  
Author(s):  
Assil Bouzid ◽  
Hayat Zaoui ◽  
Pier Luca Palla ◽  
Guido Ori ◽  
Mauro Boero ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Regime ◽  
First Principles ◽  
Approach To Equilibrium ◽  
Transient Thermal ◽  
First Principles Molecular Dynamics

A transient thermal regime is achieved in glassy GeTe4by first-principles molecular dynamics following the recently proposed “approach-to-equilibrium” methodology.

Molecular Dynamics Simulations of Diffusive-Ballistic Heat Conduction in Carbon Nanotubes

2007 ◽  
Vol 1022 ◽  
Author(s):  
Junichiro Shiomi ◽  
Shigeo Maruyama
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Heat Conduction ◽  
Md Simulations ◽  
Gradual Transition ◽  
Length Dependence ◽  
Conductivity Profile ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

AbstractHeat conduction of finite-length single-walled carbon nanotubes (SWNTs) has been studied by means of non-equilibrium molecular dynamics (MD) simulations. The length-dependence of the thermal conductivity was quantified for a range of nanotube-lengths at room temperature. The length dependence of thermal conductivity exhibits a gradual transition from nearly pure ballistic heat conduction to diffusive-ballistic heat conduction. The results show that the thermal conductivity profile does not converge even beyond a micrometer nanotube-length. Furthermore, the diameter dependence suggests that the phonon diffusion is reduced with the diameter.

Thermal conductivity from approach-to-equilibrium molecular dynamics

2013 ◽  
Vol 114 (3) ◽  
pp. 033525 ◽  
Author(s):  
E. Lampin ◽  
P. L. Palla ◽  
P.-A. Francioso ◽  
F. Cleri
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Approach To Equilibrium

Molecular Dynamics Study on Thermal Conductivity of Single-Walled Carbon Nanotubes

2009 ◽  
Author(s):  
Bingyang Cao ◽  
Quanwen Hou ◽  
Zengyuan Guo ◽  
Wusheng Zhang
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Phonon Transport ◽  
Tube Length ◽  
Length Dependence ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

In this paper, we study the thermal conductivities of sing-walled carbon nanotubes (CNTs) and CNTs-based nanocomposites using molecular dynamics simulations. Length dependence of the thermal conductivity of (5, 5) carbon nanotube at 300 K and 1000 K is simulated. At room temperature the thermal conductivity shows linear length dependence with the tube length less than 40 nm, which indicates the completely ballistic transport. The thermal conductivity increases with the increase of the nanotube length, but the increase rate decreases as the length increases. It shows that the phonon transport transits from ballistic to diffusive. In the simulations, the power exponent of the thermal conductivity of carbon nanotube to the tube length decreases by decaying exponential function as the tube length increases. We also observe a decrease of the low-dimensional effects by the surrounding matters. A carbon-nanotube-atom-fixed and -activated scheme of non-equilibrium molecular dynamics simulations is put forward to extract the thermal conductivity of carbon nanotubes embedded in solid argon. Though a 6.5% volume fraction of CNTs increases the composite thermal conductivity by about twice larger than that of the pure basal material, the thermal conductivity of CNTs embedded in solids is found to be decreased by 1/8–1/5 with reference to that of pure ones. The decrease of the intrinsic thermal conductivity of the solid-embedded CNTs and the thermal interface resistance are demonstrated to be responsible for the results.

Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics

2021 ◽  
Vol 129 (15) ◽  
pp. 155105
Author(s):  
Fernan Saiz ◽  
Yenal Karaaslan ◽  
Riccardo Rurali ◽  
Cem Sevik
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Interatomic Potential

Study of lattice thermal conductivity of tungsten containing bubbles by molecular dynamics simulation

2020 ◽  
Vol 161 ◽  
pp. 112004
Author(s):  
Hongyu Zhang ◽  
Jizhong Sun ◽  
Yingmin Wang ◽  
Thomas Stirner ◽  
Ali Y. Hamid ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation
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