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 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.

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 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...

Sensitivity of Thermal Transport in Uranium Dioxide to Fission Gas

2019 ◽  
Author(s):  
Katherine Mitchell ◽  
Hunter Horner ◽  
Alex Resnick ◽  
Jungkyu Park ◽  
Eduardo B. Farfán ◽  
...  
Keyword(s):  
Thermal Resistance ◽  
Uranium Dioxide ◽  
Thermal Transport ◽  
Temperature Drop ◽  
Phonon Transport ◽  
Interfacial Thermal Resistance ◽  
Large Temperature ◽  
Gas Bubble ◽  
Gas Generation ◽  
Fission Gas

Abstract Understanding the effect of fission gas generation on thermal resistance in various nuclear fuels is critical for managing fuel performance. Fission gas in the fuels degrades its thermal properties by altering the lattice vibrations. It results in thermal expansion that increases the thermal resistance and decreases the structural stability of the fuels. In this research, thermal transport in uranium dioxide is studied at a microscopic level when Xe and Kr gasses interact with uranium and oxygen atoms. Reverse non-equilibrium molecular dynamics (RNEMD) is used to calculate the thermal resistances and provide an understanding about the effect of the fission gas release on phonon transport. The results show that the thermal conductivity of uranium dioxide is decreased nearly by 78% by the presence of only one fission gas bubble. The thermal transport in uranium dioxide is shown to become highly diffusive by a single fission gas bubble and a large temperature drop in temperature profiles are observed in all simulation structures with fission gas bubbles. The average interfacial thermal resistance across a fission gas bubble is estimated to be 2.1 × 10−9 Km2/W.

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.

Thermal transport in monocrystalline and polycrystalline lithium cobalt oxide

2019 ◽  
Vol 21 (23) ◽  
pp. 12192-12200 ◽  
Author(s):  
Jinlong He ◽  
Lin Zhang ◽  
Ling Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Cobalt Oxide ◽  
Electrode Material ◽  
Thermal Transport ◽  
Dynamics Simulation ◽  
Lithium Cobalt Oxide ◽  
Resistance Model ◽  
Lithium Cobalt

A thermal resistance model is combined with molecular dynamics simulation to quantify the thermal conductivities of LiCoO2, an electrode material for batteries.

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