scholarly journals Thermal transport property in pyrochlore-type and fluorite-type A2B2O7 oxides by molecular dynamics simulation

2022 ◽  
Vol 182 ◽  
pp. 122038
Author(s):  
Junwei Che ◽  
Xuezhi Wang ◽  
Xiangyang Liu ◽  
Gongying Liang ◽  
Shengli Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Transport Property ◽  
Thermal Transport ◽  
Dynamics Simulation ◽  
Thermal Transport Property ◽  
Fluorite Type ◽  
Pyrochlore Type

The role of optical phonons in intermediate layer-mediated thermal transport across solid interfaces

2017 ◽  
Vol 19 (28) ◽  
pp. 18407-18415 ◽  
Author(s):  
Eungkyu Lee ◽  
Tengfei Luo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Optical Phonon ◽  
Thermal Transport ◽  
Intermediate Layer ◽  
Dynamics Simulation ◽  
Optical Phonons ◽  
Spectral Matching

A study with molecular dynamics simulation shows that optical phonon vibrational spectral matching by an intermediate layer can significantly impact thermal transport across diatomic solid interfaces.

scholarly journals Thermal Transport in Graphene Oxide Films: Theoretical Analysis and Molecular Dynamics Simulation

Nanomaterials ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 285 ◽  
Author(s):  
Yi Yang ◽  
Dan Zhong ◽  
Yilun Liu ◽  
Donghui Meng ◽  
Lina Wang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Thermal Transport ◽  
Oxide Films ◽  
Vacancy Defect ◽  
Transport Processes ◽  
Dynamics Simulation ◽  
Great Promise

As a derivative material of graphene, graphene oxide films hold great promise in thermal management devices. Based on the theory of Fourier formula, we deduce the analytical formula of the thermal conductivity of graphene oxide films. The interlaminar thermal property of graphene oxide films is studied using molecular dynamics simulation. The effect of vacancy defect on the thermal conductance of the interface is considered. The interfacial heat transfer efficiency of graphene oxide films strengthens with the increasing ratio of the vacancy defect. Based on the theoretical model and simulation results, we put forward an optimization model of the graphene oxide film. The optimal structure has the minimum overlap length and the maximum thermal conductivity. An estimated optimal overlap length for the GO (graphene-oxide) films with degree of oxidation 10% and density of vacancy defect 2% is 0.33 μm. Our results can provide effective guidance to the rationally designed defective microstructures on engineering thermal transport processes.

Effect of light atoms on thermal transport across solid–solid interfaces

2019 ◽  
Vol 21 (31) ◽  
pp. 17029-17035
Author(s):  
Ruiyang Li ◽  
Kiarash Gordiz ◽  
Asegun Henry ◽  
Patrick E. Hopkins ◽  
Eungkyu Lee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Transport ◽  
Dynamics Simulation ◽  
Light Atoms ◽  
Effect Of Light

A study using molecular dynamics simulation shows that thermal transport across solid interfaces can be enhanced by introducing light atoms near the interface.

scholarly journals Molecular Dynamics Simulation of Thermal Transport in UO2 Containing Uranium, Oxygen, and Fission-product Defects

2016 ◽  
Vol 6 (4) ◽  
Author(s):  
X.-Y. Liu ◽  
M. W. D. Cooper ◽  
K. J. McClellan ◽  
J. C. Lashley ◽  
D. D. Byler ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Fission Product ◽  
Thermal Transport ◽  
Dynamics Simulation

Thermal transport in monocrystalline and polycrystalline lithium cobalt oxide

2019 ◽  
Vol 21 (23) ◽  
pp. 12192-12200 ◽  
Author(s):  
Jinlong He ◽  
Lin Zhang ◽  
Ling Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Cobalt Oxide ◽  
Electrode Material ◽  
Thermal Transport ◽  
Dynamics Simulation ◽  
Lithium Cobalt Oxide ◽  
Resistance Model ◽  
Lithium Cobalt

A thermal resistance model is combined with molecular dynamics simulation to quantify the thermal conductivities of LiCoO2, an electrode material for batteries.

Thermal conductance bottleneck of a three dimensional graphene–CNT hybrid structure: a molecular dynamics simulation

2020 ◽  
Vol 22 (1) ◽  
pp. 337-343 ◽  
Author(s):  
Zepei Yu ◽  
Yanhui Feng ◽  
Daili Feng ◽  
Xinxin Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Transport ◽  
Three Dimensional ◽  
Thermal Conductance ◽  
Hybrid Structure ◽  
Dynamics Simulation ◽  
Atomistic Structure

We observed the atomistic structure of the junction to study mechanism governing the thermal transport across GCNT.

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