Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations

Energy ◽  
2008 ◽  
Vol 33 (8) ◽  
pp. 1185-1196 ◽  
Author(s):  
S. Kjelstrup ◽  
D. Bedeaux ◽  
I. Inzoli ◽  
J.-M. Simon
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Thermodynamic Equations ◽  
Non Equilibrium

Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies

2017 ◽  
Vol 137 ◽  
pp. 273-281 ◽  
Author(s):  
Tian Qiu ◽  
Yongnan Xiong ◽  
Shifang Xiao ◽  
Xiaofan Li ◽  
Wangyu Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
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...

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