scholarly journals Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces

2017 ◽  
Vol 95 (19) ◽  
Author(s):  
Tianli Feng ◽  
Wenjun Yao ◽  
Zuyuan Wang ◽  
Jingjing Shi ◽  
Chuang Li ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Spectral Analysis ◽  
Nonequilibrium Molecular Dynamics

scholarly journals Effect of Strain on Thermal Conductivity of Si Thin Films

2016 ◽  
Vol 2016 ◽  
pp. 1-5 ◽  
Author(s):  
Xingli Zhang ◽  
Guoqiang Wu
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Tensile Strain ◽  
Compressive Strain ◽  
Nonequilibrium Molecular Dynamics ◽  
Surface Reconstructions

Nonequilibrium molecular dynamics (NEMD) simulations are employed to gain an understanding of the effect of strain on the thermal conductivity of Si thin films. The analysis shows that the strain has an appreciable influence on the thermal conductivity of Si thin films. The thermal conductivity decreases as the tensile strain increases and increases as the compressive strain increases. The decrease of the phonon velocities and surface reconstructions generated under strain could explain well the effects of strain on the thermal conductivity of Si thin films.

scholarly journals Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Entropy ◽  
2021 ◽  
Vol 23 (2) ◽  
pp. 146
Author(s):  
Alessandro Coretti ◽  
Lamberto Rondoni ◽  
Sara Bonella
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
External Magnetic Field ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Dissipative Systems ◽  
Common Belief ◽  
Fluctuation Relations ◽  
Dynamics Simulations ◽  
Constant External Magnetic Field

We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for systems in parallel external magnetic and electric fields, we observe that the standard proof of these important nonequilibrium properties can be fully reinstated in the presence of net dissipation. This generalizes recent results for the FRs in orthogonal fields—an interesting but less commonly investigated geometry—and enables direct comparison with existing literature. We also present for the first time a numerical demonstration of the validity of the transient FRs with nonzero magnetic field via nonequilibrium molecular dynamics simulations of a realistic model of liquid NaCl.

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