Molecular dynamics simulation of effective thermal conductivity and study of enhanced thermal transport mechanism in nanofluids

2007 ◽  
Vol 102 (7) ◽  
pp. 074302 ◽  
Author(s):  
Suranjan Sarkar ◽  
R. Panneer Selvam
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Effective Thermal Conductivity ◽  
Thermal Transport ◽  
Transport Mechanism ◽  
Dynamics Simulation

Thermal Conductivity Computation of Nanofluids by Equilibrium Molecular Dynamics Simulation: Nanoparticle Loading and Temperature Effect

2007 ◽  
Vol 1022 ◽  
Author(s):  
Suranjan Sarkar ◽  
R. Panneer Selvam
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Effective Thermal Conductivity ◽  
Copper Nanoparticles ◽  
Base Fluid ◽  
Liquid Argon ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Solid Copper

AbstractA model nanofluid system of copper nanoparticles in argon base fluid was successfully modeled by molecular dynamics simulation. The interatomic interactions between solid copper nanoparticles, base liquid argon atoms and between solid copper and liquid argon were modeled by Lennard Jones potential with appropriate parameters. The effective thermal conductivity of the nanofluids was calculated through Green Kubo method in equilibrium molecular dynamics simulation for varying nanoparticle concentrations and for varying system temperatures. Thermal conductivity of the basefluid was also calculated for comparison. This study showed that effective thermal conductivity of nanofluids is much higher than that of the base fluid and found to increase with increased nanoparticle concentration and system temperature. Through molecular dynamics calculation of mean square displacements for basefluid, nanofluid and its components, we suggested that the increased movement of liquid atoms in the presence of nanoparticle was probable mechanism for higher thermal conductivity of nanofluids.

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.

Molecular interactions and thermal transport in ionic liquids with carbon nanomaterials

2017 ◽  
Vol 19 (26) ◽  
pp. 17075-17087 ◽  
Author(s):  
João M. P. França ◽  
Carlos A. Nieto de Castro ◽  
Agílio A. H. Pádua
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Molecular Interactions ◽  
Thermal Transport ◽  
Carbon Nanomaterials ◽  
Dynamics Simulation ◽  
Graphene Sheets

We used molecular dynamics simulation to study the effect of suspended carbon nanomaterials, nanotubes and graphene sheets, on the thermal conductivity of ionic liquids, an issue related to understanding the properties of nanofluids.

Molecular Dynamics Simulation of Thermal Conductivity of Nanocrystalline Composite Films

2007 ◽  
Author(s):  
N. A. Roberts ◽  
D. G. Walker ◽  
D. Y. Li
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Effective Thermal Conductivity ◽  
Composite Films ◽  
Dynamics Simulation ◽  
Nanocomposite Films ◽  
Thermoelectric Device ◽  
Interface Scattering ◽  
Nanocrystalline Composite

The effectiveness of a thermoelectric device is measured by the figure of merit ZT, which is inversely proportional to the thermal conductivity. Superlattice materials often have a reduced thermal conductivity because of the introduction of interface scattering and, therfore, improved performance. The present work is focused on the effective thermal conductivity of nanocomposite films. This configuration could also improve ZT because of phonon-interface scattering introduced by the nanocrystals. The effects of crystal size and mass fraction is studied numerically using a molecular dynamics simulation. Results indicate that a reduction in the effective thermal conductivity can be achieved with the addition of a nanocrystal.

Study of lattice thermal conductivity of tungsten containing bubbles by molecular dynamics simulation

2020 ◽  
Vol 161 ◽  
pp. 112004
Author(s):  
Hongyu Zhang ◽  
Jizhong Sun ◽  
Yingmin Wang ◽  
Thomas Stirner ◽  
Ali Y. Hamid ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation
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