On the domain size effect of thermal conductivities from equilibrium and nonequilibrium molecular dynamics simulations

2017 ◽  
Vol 121 (4) ◽  
pp. 044301 ◽  
Author(s):  
Zuyuan Wang ◽  
Xiulin Ruan
Keyword(s):  
Molecular Dynamics ◽  
Size Effect ◽  
Molecular Dynamics Simulations ◽  
Domain Size ◽  
Nonequilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Thermal Conductivities

scholarly journals Molecular Dynamics Simulations of the Thermal Conductivity of Silicon-Germanium and Silicon-Germanium-Tin Alloys

2021 ◽  
Vol 2021 ◽  
pp. 1-7
Author(s):  
Zan Wang ◽  
X. Y. Cai ◽  
W. K. Zhao ◽  
H. Wang ◽  
Y. W. Ruan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Germanium ◽  
Nonequilibrium Molecular Dynamics ◽  
Tin Alloys ◽  
Penetration Distance ◽  
Germanium Tin ◽  
Dynamics Simulations ◽  
Thermal Conductivities

In this work, we investigate the thermal conductivity properties of Si 1 − x Ge x and Si 0.8 Ge 0 Sn 2 y alloys. The equilibrium molecular dynamics (EMD) is employed to calculate the thermal conductivities of Si 1 − x Ge x alloys when x is different at temperatures ranging from 100 K to 1100 K. Then nonequilibrium molecular dynamics (NEMD) is used to study the relationships between y and the thermal conductivities of Si 0.8 Ge 0.2 Sn 2 y alloys. In this paper, Ge atoms are randomly doped, and tin atoms are doped in three distributing ways: random doping, complete doping, and bridge doping. The results show that the thermal conductivities of Si 1 − x Ge x alloys decrease first, then increase with the rise of x , and reach the lowest value when x changes from 0.4 to 0.5. No matter what the value of x is, the thermal conductivities of Si 1 − x Ge x alloys decrease with the increase of temperature. Thermal conductivities of Si 0.8 Ge 0.2 alloys can be significantly inhibited by doping an appropriate number of Sn atoms. For the random doping model, thermal conductivities of Si 0.8 Ge 0.2 Sn y alloys approach the lowest level when y is 0.10. Whether it is complete doping or bridge doping, thermal conductivities decrease with the increase of the number of doped layers. In addition, in the bridge doping model, both the number of Sn atoms in the [001] direction and the penetration distance of Sn atoms strongly influence thermal conductivities. The thermal conductivities of Si 0.8 Ge 0.2 Sn y alloys are positively associated with the number of Sn atoms in the [001] direction and the penetration distance of Sn atoms.

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.

Wall embedded electrodes to modify electroosmotic flow in silica nanoslits

2016 ◽  
Vol 18 (2) ◽  
pp. 1202-1211 ◽  
Author(s):  
Harvey A. Zambrano ◽  
Nicolás Vásquez ◽  
Enrique Wagemann
Keyword(s):  
Molecular Dynamics ◽  
Flow Control ◽  
Molecular Dynamics Simulations ◽  
Electroosmotic Flow ◽  
Bottom Wall ◽  
Nonequilibrium Molecular Dynamics ◽  
Dynamics Simulations

Nonequilibrium molecular dynamics simulations over 160 ns are conducted to study electroosmotic flow control in a nanoslit channel featuring counter-charged electrodes embedded in the bottom wall.

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