Molecular Dynamics Simulation of the Thermal Resistance of Carbon Nanotube – Substrate Interfaces

2009 ◽  
Author(s):  
Daniel J. Rogers ◽  
Jianmin Qu ◽  
Matthew Yao
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Copper Substrate ◽  
Harmonic Approximation ◽  
Thermal Conductance ◽  
Dynamics Simulation ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics

The interfacial thermal resistance (ITR) between a carbon nanotube (CNT) and adjoining carbon, silicon, or copper substrate is investigated through non-equilibrium molecular dynamics simulation (NEMD). The theoretical phonon transmission also is calculated using a simplified form of the diffuse mismatch model (DMM) with direct simulation of the phonon density of states (DOS) under quasi-harmonic approximation. The results of theory and simulation are reported as a function of temperature in order to estimate the importance of anharmonicity and inelastic scattering. At 300K, the thermal conductance of CNT-substrate interfaces is ∼1500 W/mm2K for diamond carbon, ∼500 W/mm2K for silicon, and ∼250 W/mm2K for copper.

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...

scholarly journals Manipulating thermal resistance at the solid–fluid interface through monolayer deposition

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4948-4956 ◽  
Author(s):  
Mohammad Rashedul Hasan ◽  
Truong Quoc Vo ◽  
BoHung Kim
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Solid Substrate ◽  
Dynamics Simulation ◽  
Fluid Interface ◽  
Kapitza Length ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

At the interface between monolayer coated solid substrate and fluid, the effect of interfacial mismatch on Kapitza length due to the monolayer particles has been extensively analyzed through a series of non-equilibrium molecular dynamics simulation.

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.

Two-Temperature Non-Equilibrium Molecular Dynamics Simulation of Thermal Transport Across Metal-Nonmetal Interfaces

2012 ◽  
Author(s):  
Yan Wang ◽  
Xiulin Ruan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Degrees Of Freedom ◽  
Temperature Drop ◽  
Dynamics Simulation ◽  
Interfacial Thermal Resistance ◽  
Heat Current ◽  
Non Equilibrium Molecular Dynamics ◽  
Two Temperature ◽  
Non Equilibrium

We have developed a two-temperature non-equilibrium molecular dynamics method for modeling interfacial thermal resistance across metal-nonmetal interfaces. Non-equilibrium molecular dynamics is used, where a temperature bias is imposed and the heat current is derived. On the metal side, the electron degree of freedom is added, and the electron-phonon coupling is treated with the two-temperature model. Temperature non-equilibrium between electrons and phonons in the metal side is quantitatively predicted, and a temperature drop across the interface is observed. The results agree with experimental data better than those obtained from conventional molecular dynamics simulations, which are only able to model phonons. Our method is capable of taking into account both electron and lattice degrees of freedom in a single molecular dynamics simulation, and is a generally useful tool for predicting metal-nonmetal interfaces.

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