Thermal Rectification of Silicene Nanosheets With Triangular Cavities by Molecular Dynamics Simulations

2017 ◽  
Vol 139 (5) ◽  
Author(s):  
Yuan Feng ◽  
Xingang Liang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Transport ◽  
Simulation Method ◽  
Nonequilibrium Molecular Dynamics ◽  
Dimensional Structure ◽  
Honeycomb Lattice ◽  
Rectification Effect ◽  
Thermal Rectification ◽  
Dynamics Simulations ◽  
Silicon Based

Silicene, the silicon-based two-dimensional structure with honeycomb lattice, has been discovered and expected to have tremendous application potential in fundamental industries. However, its thermal transport mechanism and thermal properties of silicene have not been fully explained. We report a possible way to control the thermal transport and thermal rectification in silicene nanosheets by distributing triangular cavities, which are arranged in a staggered way. The nonequilibrium molecular dynamics (NEMD) simulation method is used. The influences of the size, number, and distribution of cavities are investigated. The simulation results show that reflections of phonon at the vertex and the base of the triangular cavities are quite different. The heat flux is higher when heat flow is from the vertex to the base of cavities, resulting in thermal rectification effect. The thermal rectification effect is strengthened with increasing cavity size and number. A maximum of thermal rectification with varying distance between columns of cavities is observed.

Thermal Management in Silicene Nanosheets With Designed Cavities by Molecular Dynamic Simulations

2016 ◽  
Author(s):  
Feng Yuan ◽  
Xingang Liang
Keyword(s):  
Molecular Dynamic ◽  
Thermal Transport ◽  
Phonon Transport ◽  
Dimensional Structure ◽  
Honeycomb Lattice ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Rectification Effect ◽  
Thermal Rectification ◽  
Silicon Based

Silicene, the silicon-based two-dimensional structure with honeycomb lattice, has been discovered to have tremendous application potential in fundamental industries. However, the thermal transport mechanism and thermal properties of silicene has not been fully explained. We report a possible way to control the thermal transport and thermal rectification in silicene nanosheets by designing distributions of a series of triangular cavities in this paper with the nonequilibrium molecular dynamic simulations. The cavities are arranged in a staggered way. The reflection of phonon at the vertex and the base of the triangular cavities are quite different. This difference is used to control the phonon transport in opposite directions and such an arrangement is expected to have very significant thermal rectification effect. The size of cavities, the distance between the triangular cavities and the distribution of cavities are investigated to observe the thermal rectification, which would benefit the design of an experiment that can clearly demonstrate thermal rectification.

Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations

2020 ◽  
Vol 10 (3) ◽  
pp. 506-511 ◽  
Author(s):  
Khaled Almahmoud ◽  
Thiruvillamalai Mahadevan ◽  
Nastaran Barhemmati-Rajab ◽  
Jincheng Du ◽  
Huseyin Bostanci ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Thermal Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Transport Properties ◽  
Dynamics Simulations ◽  
Image Position

Heat controlling in the mass-graded harmonic lattices with double-well on-site potential

2018 ◽  
Vol 32 (20) ◽  
pp. 1850217
Author(s):  
Peng Kong ◽  
Zhengzheng Wei ◽  
Tao Hu ◽  
Yi Tang
Keyword(s):  
Molecular Dynamics ◽  
Heat Flux ◽  
Power Spectrum ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Rectification ◽  
Average Temperature ◽  
New Type ◽  
Dynamics Simulations

Using nonequilibrium molecular dynamics simulations, we investigate thermal rectification in mass-graded lattices with a new type on-site potential which has a physical picture of the double-well. By adjusting the ratio of harmonic on-site potential and anharmonic on-site potential, we could obtain the optimal heat transport and the best thermal rectification. In addition, we observe the reversal thermal rectification by changing the ratio of on-site potential and analyzes the mechanism of thermal rectification through the power spectrum. At last, we also study the heat flux and thermal rectification in a different case of average temperature and mass gradient.

Thermal Transport Mechanisms in Carbon Nanotube-Nanofluids Identified From Molecular Dynamics Simulations

2015 ◽  
Vol 137 (7) ◽  
Author(s):  
Jonathan W. Lee ◽  
Andrew J. Meade ◽  
Enrique V. Barrera ◽  
Jeremy A. Templeton
Keyword(s):  
Molecular Dynamics ◽  
Thermal Transport ◽  
Effective Conductivity ◽  
Low Frequency ◽  
Material Model ◽  
Nonequilibrium Molecular Dynamics ◽  
Atomistic Simulations ◽  
Liquid Environment ◽  
Dynamics Simulations ◽  
Surrounding Fluid

Atomistic simulations of carbon nanotubes (CNTs) in a liquid environment are performed to better understand thermal transport in CNT-based nanofluids. Thermal conductivity is studied using nonequilibrium molecular dynamics (MD) methods to understand the effective conductivity of a solvated CNT combined with a novel application of Hamilton–Crosser (HC) theory to estimate the conductivity of a fluid suspension of CNTs. Simulation results show how the presence of the fluid affects the CNTs ability to transport heat by disrupting the low-frequency acoustic phonons of the CNT. A spatially dependent use of the Irving–Kirkwood relations reveals the localized heat flux, illuminating the heat transfer pathways in the composite material. Model results can be consistently incorporated into HC theory by considering ensembles of CNTs and their surrounding fluid as being present in the liquid. The simulation-informed theory is shown to be consistent with existing experimental results.

Linear and Nonlinear Thermal Transport in Graphene: Molecular Dynamics Simulations

2011 ◽  
Vol 1347 ◽  
Author(s):  
Bo Qiu ◽  
Yan Wang ◽  
Xiulin Ruan
Keyword(s):  
Molecular Dynamics ◽  
Thermal Transport ◽  
Graphene Nanoribbons ◽  
Ballistic Transport ◽  
Thermal Conductance ◽  
Md Simulations ◽  
Spectral Energy ◽  
Suspended Graphene ◽  
Thermal Rectification ◽  
Dynamics Simulations

AbstractIn this work, we perform molecular dynamics (MD) simulations to study the linear thermal transport in suspended graphene and the nonlinear thermal transport phenomena in graphene nanoribbons (GNR). We use spectral energy density analysis to quantitatively address the relative importance of different types of phonon in thermal transport in suspended graphene. Negative differential thermal conductance (NDTC) and thermal rectification in graphene nanoribbons have been studied using nonequilibrium molecular dyanmics simulations. Ballistic transport regime, sufficient temperature nonlinearity and asymmetry are found to be necessary conditions for the onset of these behaviors.

Necessary conditions for thermal rectification and negative differential thermal conductance in graphene nanoribbons

2011 ◽  
Vol 1347 ◽  
Author(s):  
Yan Wang ◽  
Xiulin Ruan
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Necessary Conditions ◽  
Graphene Nanoribbons ◽  
Ballistic Transport ◽  
Thermal Conductance ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Rectification ◽  
Preferred Direction ◽  
Dynamics Simulations

ABSTRACTWe have studied negative differential thermal conductance (NDTC) and thermal rectification (TR) in graphene nanoribbons (GNRs) using nonequilibrium molecular dynamics simulations. Strong ballistic transport regime and sufficient temperature gradient are found to be necessary conditions for the onset of both NDTC and TR in GNRs, while the latter also requires asymmetry in structure. Preferred direction of heat transport is also discussed for TR.

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