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.

Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: Ab initio molecular dynamics simulation

2016 ◽  
Vol 285 ◽  
pp. 209-214 ◽  
Author(s):  
Shinya Sugiura ◽  
Yasushi Shibuta ◽  
Kohei Shimamura ◽  
Masaaki Misawa ◽  
Fuyuki Shimojo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Vacancy ◽  
Ab Initio ◽  
Oxygen Molecule ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Sofc Cathode
Sign in / Sign up

Export Citation Format

Share Document