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.

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

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.

scholarly journals Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Entropy ◽  
2021 ◽  
Vol 23 (2) ◽  
pp. 146
Author(s):  
Alessandro Coretti ◽  
Lamberto Rondoni ◽  
Sara Bonella
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
External Magnetic Field ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Dissipative Systems ◽  
Common Belief ◽  
Fluctuation Relations ◽  
Dynamics Simulations ◽  
Constant External Magnetic Field

We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for systems in parallel external magnetic and electric fields, we observe that the standard proof of these important nonequilibrium properties can be fully reinstated in the presence of net dissipation. This generalizes recent results for the FRs in orthogonal fields—an interesting but less commonly investigated geometry—and enables direct comparison with existing literature. We also present for the first time a numerical demonstration of the validity of the transient FRs with nonzero magnetic field via nonequilibrium molecular dynamics simulations of a realistic model of liquid NaCl.

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