Interfacial Thermal Resistance in Nanoscale Heat Transfer

2008 ◽  
Author(s):  
Ganesh Balasubramanian ◽  
Soumik Banerjee ◽  
Ishwar K. Puri
Keyword(s):  
Thermal Resistance ◽  
Interfacial Thermal Resistance ◽  
Kapitza Resistance ◽  
Jones Potential ◽  
Nanoscale Thermal Transport ◽  
Embedded Atom ◽  
Kapitza Length ◽  
Fluid Argon ◽  
Dynamics Simulations ◽  
Potential Parameters

We investigate nanoscale thermal transport across a solid-fluid interface using molecular dynamics simulations. Cooler fluid argon (Ar) is placed between two heated iron (Fe) walls, thereby imposing a temperature gradient within the system. Fluid-fluid and solid-fluid interactions are modeled with Lennard-Jones potential parameters, while Embedded Atom Method (EAM) is used to describe the interactions between solid molecules. The Fe-Ar interaction causes ordering of fluid molecules into quasi-crystalline layers near the walls. This causes temperature discontinuity between these solid-like Ar molecules and the adjacent fluid. The time evolution of the interfacial (Kapitza) thermal resistance (Rk) and Kapitza length (Lk) are observed. The averaged Kapitza resistance (Rk,av) varies with the initial temperature difference between the wall and the fluid (ΔTw) as Rk,av∝ΔTw−0.82.

Molecular Dynamics Study on the Influences of Nanoparticle Adherent Layer on Interfacial Thermal Resistance at a Liquid-Solid Interface

2013 ◽  
Author(s):  
Masahiko Shibahara ◽  
Tatsuya Koike
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Interaction Potential ◽  
Interfacial Thermal Resistance ◽  
Molecular Density ◽  
Solid Interface ◽  
Nanoparticle Layer ◽  
Parametric Studies ◽  
Dynamics Simulations ◽  
Potential Parameters

The influences of a nanoparticle layer adherent to a surface on the thermal resistance at a liquid-solid interface were investigated by non-equilibrium classical molecular dynamics simulations. The interaction potential parameters between the liquid molecules and the wall atoms and those between the liquid molecules and the nanoparticle atoms were changed for the parametric studies. The variation of the interfacial thermal resistance caused by a nanoparticle layer was observed depending on the interaction potential parameter between the liquid molecules and the nanoparticle atoms and that between the liquid molecules and the surface atoms as well as the nanoparticle adherent density. Such variations of the interfacial thermal resistance caused by the nanoparticle adherent layer can be explained by the variation of the liquid molecular density profile at the liquid-solid interface.

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 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.

Investigation of Interfacial Thermal Resistance on Nano-Structures Using Molecular Dynamics Simulations

2010 ◽  
Author(s):  
Navdeep Singh ◽  
Debjyoti Banerjee
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Thermal Resistance ◽  
Md Simulations ◽  
Interfacial Thermal Resistance ◽  
Filler Materials ◽  
Nano Structures ◽  
Dynamics Simulations ◽  
Very High

Due to their very high thermal conductivity carbon nanotubes have been found to be an excellent material for thermal management. Experiments have shown that the heaters coated with carbon nanotubes increase the heat transfer by as much as 60%. Also when nanotubes are used as filler materials in composites, they tend to increase the thermal conductivity of the composites. But the increase in the heat transfer and the thermal conductivity has been found to be much less than the calculated values. This decrease has been attributed to the interfacial thermal resistance between the carbon nanotubes and the surrounding material. MD simulations were performed to study the interfacial thermal resistance between the carbon nanotubes and the liquid molecules. In the simulations, the nanotube is placed at the center of the simulation box and a temperature of 300K is imposed on the system. Then the temperature of the nanotube is raised instantaneously and the system is allowed to relax. From the temperature decay, the interfacial thermal resistance between the carbon nanotube and the liquid molecules is calculated. In this study the liquid molecules under investigation are n-heptane, n-tridecane and n-nonadecane.

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 Simulations of Thermal Interactions in Nanoscale Liquid Channels

2008 ◽  
Author(s):  
BoHung Kim ◽  
Ali Beskok ◽  
Tahir Cagin
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Md Simulations ◽  
Kapitza Resistance ◽  
Fourier Law ◽  
Thermal Exchange ◽  
Nano Scale ◽  
Thermal Oscillation ◽  
Temperature Jumps ◽  
Dynamics Simulations

Molecular Dynamics (MD) simulations of nano-scale flows typically utilize fixed lattice crystal interactions between the fluid and stationary wall molecules. This approach cannot properly model thermal exchange at the wall-fluid interface. Therefore, we use an interactive thermal wall model that can properly simulate the flow and heat transfer in nano-scale channels. Using the interactive thermal wall, Fourier law of heat conduction is verified for the 3.24 nm channel, while the thermal conductivity obtained from Fourier law is verified using the predictions of Green-Kubo theory. Moreover, temperature jumps at the liquid/solid interface, corresponding to the well known Kapitza resistance, are observed. Using systematic studies thermal resistance length at the interface is characterized as a function of the surface wettability, thermal oscillation frequency, wall temperature and thermal gradient. An empirical model for the thermal resistance length, which could be used as the jump-coefficient of a Navier boundary condition, is developed.

scholarly journals An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Maryam Zarghami Dehaghani ◽  
Fatemeh Molaei ◽  
Farrokh Yousefi ◽  
S. Mohammad Sajadi ◽  
Amin Esmaeili ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Temperature Gradient ◽  
Grain Boundary ◽  
Thermal Resistance ◽  
Grain Boundaries ◽  
Defect Density ◽  
Topological Defects ◽  
Interfacial Thermal Resistance ◽  
Effect Of Temperature ◽  
Kapitza Resistance

AbstractSimulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphene hetero-nanosheet (BC3GrHs) as a model semiconductor with tunable properties. Poor thermal properties of such heterostructures would curb their long-term practice. BC3GrHs may be imperfect with grain boundaries comprising non-hexagonal rings, heptagons, and pentagons as topological defects. Therefore, a realistic picture of the thermal properties of BC3GrHs necessitates consideration of grain boundaries of heptagon-pentagon defect pairs. Herein thermal properties of BC3GrHs with various defects were evaluated applying molecular dynamic (MD) simulation. First, temperature profiles along BC3GrHs interface with symmetric and asymmetric pentagon-heptagon pairs at 300 K, ΔT = 40 K, and zero strain were compared. Next, the effect of temperature, strain, and temperature gradient (ΔT) on Kaptiza resistance (interfacial thermal resistance at the grain boundary) was visualized. It was found that Kapitza resistance increases upon an increase of defect density in the grain boundary. Besides, among symmetric grain boundaries, 5–7–6–6 and 5–7–5–7 defect pairs showed the lowest (2 × 10–10 m2 K W−1) and highest (4.9 × 10–10 m2 K W−1) values of Kapitza resistance, respectively. Regarding parameters affecting Kapitza resistance, increased temperature and strain caused the rise and drop in Kaptiza thermal resistance, respectively. However, lengthier nanosheets had lower Kapitza thermal resistance. Moreover, changes in temperature gradient had a negligible effect on the Kapitza resistance.

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