Non-equilibrium molecular-dynamics for impurities in semiconductors: Vibrational lifetimes and thermal conductivities

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4509-4514 ◽  
Author(s):  
S.K. Estreicher ◽  
T.M. Gibbons
Keyword(s):  
Molecular Dynamics ◽  
Impurities In Semiconductors ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium ◽  
Thermal Conductivities

scholarly journals Tunable thermal conductivities of graphene and graphyne under in-plane torsion

RSC Advances ◽  
2017 ◽  
Vol 7 (86) ◽  
pp. 54734-54740 ◽  
Author(s):  
Yinfeng Li ◽  
Qianling Lin ◽  
Ye Li ◽  
Daxiang Cui
Keyword(s):  
Molecular Dynamics ◽  
Surface Morphology ◽  
Molecular Dynamics Method ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Method ◽  
Non Equilibrium ◽  
Thermal Conductivities

Thermal conductivities of graphene and graphyne are revealed to be tunable under in-plane circular rotations caused by the evolution of surface morphology using non-equilibrium molecular dynamics method.

In-plane thermal transport in black phosphorene/graphene layered heterostructures: a molecular dynamics study

2018 ◽  
Vol 20 (32) ◽  
pp. 21151-21162 ◽  
Author(s):  
Ting Liang ◽  
Ping Zhang ◽  
Peng Yuan ◽  
Siping Zhai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Single Layer ◽  
Black Phosphorene ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium ◽  
Thermal Conductivities

We use non-equilibrium molecular dynamics simulations to study the in-plane thermal conductivities of black phosphorene/graphene heterostructures and single-layer black phosphorene in black phosphorene/graphene heterostructures.

Thermal conductivities of single- and multi-layer phosphorene: a molecular dynamics study

Nanoscale ◽  
2016 ◽  
Vol 8 (1) ◽  
pp. 483-491 ◽  
Author(s):  
Ying-Yan Zhang ◽  
Qing-Xiang Pei ◽  
Jin-Wu Jiang ◽  
Ning Wei ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium ◽  
Thermal Conductivities

We investigated the in-plane and cross-plane thermal conductivities of single and multi-layer phosphorene using non-equilibrium molecular dynamics simulations.

A Theoretical Study of the Temperature Gradient Effect on the Soret Coefficient in n-Pentane/n-Decane Mixtures Using Non-Equilibrium Molecular Dynamics

2020 ◽  
Vol 45 (4) ◽  
pp. 319-332
Author(s):  
Xiaoyu Chen ◽  
Ruquan Liang ◽  
Yong Wang ◽  
Ziqi Xia ◽  
Lichun Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Thermal Gradient ◽  
Linear Response ◽  
Theoretical Study ◽  
Soret Coefficient ◽  
Thermal Gradients ◽  
Gradient Effect ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

AbstractThe effect of the temperature gradient on the Soret coefficient in n-pentane/n-decane (n-C5/n-C10) mixtures was investigated using non-equilibrium molecular dynamics (NEMD) with the heat exchange (eHEX) algorithm. n-Pentane/n-decane mixtures with three different compositions (0.25, 0.5, and 0.75 mole fractions, respectively) and the TraPPE-UA force field were used in computing the Soret coefficient ({S_{T}}) at 300 K and 1 atm. Added/removed heat quantities (ΔQ) of 0.002, 0.004, 0.006, 0.008, and 0.01 kcal/mol were employed in eHEX processes in order to study the effect of different thermal gradients on the Soret coefficient. Moreover, a phenomenological description was applied to discuss the mechanism of this effect. Present results show that the Soret coefficient values firstly fluctuate violently and then become increasingly stable with increasing ΔQ (especially in the mixture with a mole fraction of 0.75), which means that ΔQ has a smaller effect on the Soret coefficient when the temperature gradient is higher than a certain thermal gradient. Thus, a high temperature gradient is recommended for calculating the Soret coefficient under the conditions that a linear response and constant phase are ensured in the system. In addition, the simulated Soret coefficient obtained at the highest ΔQ within three different compositions is in great agreement with experimental data.

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