Two-Temperature Scaling for Molecular Dynamics Simulation at Constant Temperature

2000 ◽  
Vol 39 (Part 1, No. 8) ◽  
pp. 5014-5018 ◽  
Author(s):  
Daigo Fukushi ◽  
Kazuki Mae ◽  
Takuya Honda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Constant Temperature ◽  
Dynamics Simulation ◽  
Temperature Scaling ◽  
Two Temperature

scholarly journals Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition

2020 ◽  
Vol 22 (36) ◽  
pp. 20829-20836
Author(s):  
Cheng Chen ◽  
Xi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Constant Temperature ◽  
Soot Formation ◽  
Dynamics Simulation ◽  
Diesel Combustion ◽  
Oxygenated Additives ◽  
Oxygenated Fuel

The morphology of nascent soot and the effect of oxygenated additives on sooting mitigation at a constant temperature of 3000 K.

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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