scholarly journals Unification of nonequilibrium molecular dynamics and the mode-resolved phonon Boltzmann equation for thermal transport simulations

2020 ◽  
Vol 101 (15) ◽  
Author(s):  
Yue Hu ◽  
Tianli Feng ◽  
Xiaokun Gu ◽  
Zheyong Fan ◽  
Xufeng Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boltzmann Equation ◽  
Thermal Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Phonon Boltzmann Equation

scholarly journals Thermal transport at the nanoscale: A Fourier's law vs. phonon Boltzmann equation study

2017 ◽  
Vol 121 (4) ◽  
pp. 044302 ◽  
Author(s):  
J. Kaiser ◽  
T. Feng ◽  
J. Maassen ◽  
X. Wang ◽  
X. Ruan ◽  
...  
Keyword(s):  
Boltzmann Equation ◽  
Thermal Transport ◽  
Fourier’S Law ◽  
Phonon Boltzmann Equation ◽  
Fourier's Law

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

scholarly journals Thermal Transport between Graphene Sheets and SiC Substrate by Molecular-Dynamical Calculation

2014 ◽  
Vol 2014 ◽  
pp. 1-5 ◽  
Author(s):  
Zan Wang ◽  
Kedong Bi ◽  
Huawei Guan ◽  
Jiong Wang
Keyword(s):  
Molecular Dynamics ◽  
Wide Temperature Range ◽  
Thermal Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Graphene Sheets ◽  
Temperature Range ◽  
Dynamical Calculation ◽  
Bernal Stacking

Using nonequilibrium molecular dynamics, we investigate the mechanisms of thermal transport across SiC/graphene sheets. In simulations, 3C-, 4H-, and 6H-SiC are considered separately. Interfacial thermal resistances between Bernal stacking graphene sheets and SiC (Si- or C-terminated) are calculated at the ranges of 100 K~700 K. The results indicate, whether Si-terminated or C-terminated interface, the interfacial thermal resistances of 4H- and 6H-SiC have similar trends over temperatures. Si-terminated interfacial thermal resistances of 3C-SiC are higher than those of 4H- and 6H-SiC in a wide temperature range from 100 K to 600 K. But, for C-rich interface, this range is reduced from 350 K to 500 K.

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.

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.

Sign in / Sign up

Export Citation Format

Share Document