Role of carbon nanotube on the interfacial thermal resistance: A molecular dynamics approach

2017 ◽  
Author(s):  
Ajinkya Sarode ◽  
Zeeshan Ahmed ◽  
Pratik Basarkar ◽  
Atul Bhargav ◽  
Debjyoti Banerjee
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Thermal Resistance ◽  
Interfacial Thermal Resistance

Modeling the interfacial thermal resistance of diamond nanorod composites and related materials

2014 ◽  
Vol 03 (03) ◽  
pp. 1450014 ◽  
Author(s):  
Tad Whiteside ◽  
Marie A. Priest ◽  
Clifford W. Padgett
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Thermal Resistance ◽  
Composite System ◽  
Functional Group ◽  
Alkyl Chain ◽  
Alkyl Chain Length ◽  
Interfacial Thermal Resistance ◽  
Alkyl Chains ◽  
Dynamics Simulations

In this paper, the effect on the interfacial thermal resistance between a composite system composed of a carbon nanotube or diamond nanorod and an octane matrix by the functionalization of those nanostructures with alkyl chains has been examined using molecular dynamics simulations. The effect of functionalization was studied by varying the percent functionalization from 0.00% to 2.00% using octyl as the functional group. As the percent functionalization increased, both systems showed a decrease in the interfacial thermal resistance. At 1.00% functionalization, as the alkyl chain length was increased from one to eight atoms, the interfacial thermal resistance of the carbon nanotube systems decreased to a minimum, while in the diamond nanorod system the interfacial thermal resistance remained constant.

Molecular Dynamics Simulation of the Thermal Resistance of Carbon Nanotube – Substrate Interfaces

2009 ◽  
Author(s):  
Daniel J. Rogers ◽  
Jianmin Qu ◽  
Matthew Yao
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Copper Substrate ◽  
Harmonic Approximation ◽  
Thermal Conductance ◽  
Dynamics Simulation ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics

The interfacial thermal resistance (ITR) between a carbon nanotube (CNT) and adjoining carbon, silicon, or copper substrate is investigated through non-equilibrium molecular dynamics simulation (NEMD). The theoretical phonon transmission also is calculated using a simplified form of the diffuse mismatch model (DMM) with direct simulation of the phonon density of states (DOS) under quasi-harmonic approximation. The results of theory and simulation are reported as a function of temperature in order to estimate the importance of anharmonicity and inelastic scattering. At 300K, the thermal conductance of CNT-substrate interfaces is ∼1500 W/mm2K for diamond carbon, ∼500 W/mm2K for silicon, and ∼250 W/mm2K for copper.

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.

Molecular Dynamics Study of Interfacial Thermal Resistance of Mercapto-Alkanol Self-Assembled Monolayer and Water

2009 ◽  
Author(s):  
Touru Kawaguchi ◽  
Gota Kikugawa ◽  
Ikuya Kinefuchi ◽  
Taku Ohara ◽  
Shinichi Yatuzuka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Thermal Resistance ◽  
Chem Phys ◽  
Nonequilibrium Molecular Dynamics ◽  
Interfacial Thermal Resistance ◽  
Water Molecules ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH2)11OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2)11CH3) SAM adsorbed on Au(111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

Interfacial thermal resistance and thermal rectification in carbon nanotube film-copper systems

Nanoscale ◽  
2017 ◽  
Vol 9 (9) ◽  
pp. 3133-3139 ◽  
Author(s):  
Zheng Duan ◽  
Danyang Liu ◽  
Guang Zhang ◽  
Qingwei Li ◽  
Changhong Liu ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Thermal Resistance ◽  
Interfacial Thermal Resistance ◽  
Thermal Rectification ◽  
Carbon Nanotube Film
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