Molecular dynamics study of thermal transport in a nitrogenated holey graphene bilayer

2017 ◽  
Vol 5 (21) ◽  
pp. 5119-5127 ◽  
Author(s):  
Xinyu Wang ◽  
Yang Hong ◽  
Dongwei Ma ◽  
Jingchao Zhang
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
Basal Plane ◽  
Interfacial Thermal Resistance ◽  
Bilayer Structure ◽  
Graphene Bilayer

Basal-plane thermal conductivity and cross-plane interfacial thermal resistance in a C2N bilayer structure are comprehensively investigated.

Thermal Transport at Carbon Nanotube-Graphene Junction

2013 ◽  
Author(s):  
Jungkyu Park ◽  
Vikas Prakash
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Interfacial Thermal Resistance ◽  
Interfacial Resistance ◽  
Pillar Height

We present results of a molecular dynamics study to analyze thermal transport at carbon nanotube (CNT)-graphene junctions comprising of single layer graphene and (6,6) armchair single-walled carbon nanotubes (SWCNTs). Two possible junction types with different degrees of sp2 and sp3 hybridization are investigated. Reverse Non-Equilibrium Molecular Dynamics (RNEMD) simulations are used to obtain the thermal conductivities in these hybrid structures and also analyze the role of the interfacial thermal resistance at the SWCNT-graphene junctions in limiting thermal transport. The highest out-of-plane (along the SWCNT axis) thermal conductivity of a hybrid structure with a CNT-graphene junction was obtained to be 158.9±1.2 W/m-K when the junction comprised of only sp2 bonds with an interpillar distance of 15 nm and a pillar height of 200 nm. The highest in-plane thermal conductivity (along the graphene layer plane) with two CNT-graphene junctions was found to be 392.2±9.9 W/m-K with junctions comprising of only sp2 bonds and an interpillar distance of 20 nm and a pillar height of 25 nm. In all cases, junctions with mixed sp2/sp3 hybridization showed higher interfacial thermal resistance than junctions with pure sp2 bonds, and the thermal interfacial resistance was found to be weakly dependent on the length of CNT and the interpillar distance. The highest interfacial thermal resistance measured across the CNT-graphene junction was 3.10×10−6 K-cm2/W when the junction comprised of mixed sp2/sp3 bonds and with 15 nm interpillar distance and 50 nm pillar height.

Thermal conductivity and interfacial Thermal Resistance Behavior for the Polyaniline (C3N)– boron carbide (BC3) Heterostructure

2021 ◽  
Author(s):  
Arian Mayelifartash ◽  
Mohammad Ali Abdol ◽  
Sadegh Sadeghzadeh
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Boron Carbide ◽  
Molecular Dynamics Simulations ◽  
Thermal Conductance ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

In this paper, by employing non-equilibrium molecular dynamics simulations (NEMD), the thermal conductance of hybrid formed by polyaniline (C3N) and boron carbide (BC3) in both armchair and zigzag configurations has...

Molecular dynamics study of interfacial thermal transport between silicene and substrates

2015 ◽  
Vol 17 (37) ◽  
pp. 23704-23710 ◽  
Author(s):  
Jingchao Zhang ◽  
Yang Hong ◽  
Zhen Tong ◽  
Zhihuai Xiao ◽  
Hua Bao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Amorphous Silicon ◽  
Thermal Transport ◽  
Crystalline Silicon ◽  
Interfacial Thermal Resistance ◽  
Transient Heating ◽  
Multiple Substrates ◽  
First Time

For the first time, the interfacial thermal resistance between silicene and multiple substrates,i.e., crystalline silicon and silica, amorphous silicon and silica are calculated using a transient heating molecular dynamics technique.

Thermal Transport Properties and Interface Effects of Carbon Nanostructures

2017 ◽  
Author(s):  
Sushan Nakarmi ◽  
V. U. Unnikrishnan
Keyword(s):  
Thermal Conductivity ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
Carbon Nanostructures ◽  
Heat Bath ◽  
Md Simulations ◽  
Interfacial Thermal Resistance ◽  
Interfacial Resistance ◽  
Intrinsic Properties ◽  
Thermal Transport Property

The variations in thermal conductivity of nanocomposites are found to depend not only the intrinsic properties of the fiber and matrix phases but also on the interfacial resistance of the reinforcing phase. As we go down the length scales, the interfacial thermal resistance due to size of the nanoparticle becomes significant. In order to address the effect of size (length and diameter) of nanotube on the thermal transport property of nanotube composites, thermal conductivity of different nanotube samples varying in length and diameter will be estimated first using molecular dynamic (MD) simulations with AIREBO potentials. This will be carried out using the ‘Heat-Bath’ method - non-equilibrium molecular dynamics (NEMD) approach. In the heat bath method, constant amount of heat is added to and removed from the hot and cold regions and the resulting temperature gradient is measured and the thermal conductivity is calculated using the Fourier Law. This will be followed by the study of interfacial thermal resistance of these nanostructures. These intrinsic properties are then used with continuum based mathematical formulations to study the effect of size of the nanoparticle on the overall thermal conductivity of the nanocomposite.

scholarly journals Thermal Conductivity of Unidirectionally Aligned SiC Whisker Reinforced Al Alloy Matrix Composite with Interfacial Thermal Resistance

2005 ◽  
Vol 46 (2) ◽  
pp. 148-151 ◽  
Author(s):  
Yibin Xu ◽  
Yoshihisa Tanaka ◽  
Masaharu Murata ◽  
Kazushige Kamihira ◽  
Yukihiro Isoda ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermal Resistance ◽  
Matrix Composite ◽  
Interfacial Thermal Resistance ◽  
Al Alloy ◽  
Alloy Matrix

Enhanced Thermal Conductivity of Composite Materials by Filling Sheet and Fiber Under Effect of Filler Contact

2021 ◽  
Author(s):  
Xiao-jian Wang ◽  
Liang-Bi Wang
Keyword(s):  
Thermal Conductivity ◽  
Heat Flux ◽  
Composite Materials ◽  
Thermal Resistance ◽  
Percolation Threshold ◽  
Filler Content ◽  
Interfacial Thermal Resistance ◽  
Combined Effects ◽  
Enhanced Thermal Conductivity ◽  
The Ideal

Abstract The most common non-granular fillers are sheet and fiber. When they are distributed along the heat flux direction, the thermal conductivity of composite increases greatly. Meanwhile, the filler contact also has large effect on the thermal conductivity. However, the effect of filler contact on the thermal conductivity of composite with directional fillers has not been investigated. In this paper, the combined effects of filler contact, content and orientation are investigated. The results show that the effect of filler orientation on the thermal conductivity is greater than filler contact in low filler content, and exact opposite in high filler content. The effect of filler contact on fibrous and sheet fillers is far greater than cube and sphere fillers. This rule is affected by the filler contact. The filler content of 8% is the ideal percolation threshold of composite with fibrous and sheet filler. It is lower than cube filler and previous reports. The space for thermal conductivity growth of composite with directional filler is still very large. The effect of interfacial thermal resistance should be considered in predicting the thermal conductivity of composite under high Rc (>10-4).

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