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.

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

Atomistic reverse nonequilibrium molecular dynamics simulation of the viscosity of ionic liquid 1-n-butyl 3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]

2018 ◽  
Vol 20 (33) ◽  
pp. 21544-21551 ◽  
Author(s):  
Rouhollah Safinejad ◽  
Nargess Mehdipour ◽  
Hossein Eslami
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Shear Viscosity ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Temperature Range ◽  
Nonequilibrium Molecular Dynamics Simulation

The shear viscosity of room-temperature ionic liquid (IL) 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N] is calculated over a temperature range 298–353 K, using the reverse nonequilibrium molecular dynamics simulation technique.

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.

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.

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