J053026 Molecular Dynamics Study on the Influence of Adherent Nanostructures on Interfacial Thermal Resistance and Energy Transport Mechanism at a Liquid-Solid Interface

The effects of the structural geometry at the nanometer scale on the thermal resistance at a liquid molecule-solid interface, as well as the interfacial energy transport mechanism of liquid molecules, were investigated directly by the nonequilibrium classical molecular dynamics simulations. The 12-6 Lennard-Jones potential energy functions for liquid molecules and the channel structure at the nanometer scale are employed so as to discuss the effects of the surface geometry at the nanometer scale on the interfacial thermal resistance in comparison with a flat surface. The thermal resistance between solid and liquid molecules was calculated by the temperature discontinuity at the liquid-solid interface and the energy flux that was added or subtracted by the Langevin method per unit area so as to maintain a constant boundary temperature of solid walls. The substantial interfacial thermal resistance reduction depending on the interaction parameters between solids and liquid molecules was observed in the case of the nanostructure surface in comparison with the flat surface. The liquid-solid interfacial thermal resistance reduction in the case of nanostructure surface relates to the energy transport mechanism change at the liquid-solid interface and the surface area magnification.

Download Full-text

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

ASME 2013 11th International Conference on Nanochannels, Microchannels, and Minichannels ◽

10.1115/icnmm2013-73086 ◽

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.

Download Full-text

Molecular dynamics simulations of thin-film evaporation: The influence of interfacial thermal resistance on a graphene-coated heated silicon substrate

Applied Thermal Engineering ◽

10.1016/j.applthermaleng.2021.117142 ◽

2021 ◽

pp. 117142

Author(s):

Binjian Ma ◽

Kidus Guye ◽

Baris Dogruoz ◽

Damena Agonafer

Keyword(s):

Thin Film ◽

Molecular Dynamics ◽

Thermal Resistance ◽

Molecular Dynamics Simulations ◽

Silicon Substrate ◽

Interfacial Thermal Resistance ◽

Thin Film Evaporation ◽

Film Evaporation ◽

Dynamics Simulations

Download Full-text

A Molecular Dynamics Study on Effects of Nanostructural Clearances at an Interface on Thermal Resistance

ASME 2008 First International Conference on Micro/Nanoscale Heat Transfer, Parts A and B ◽

10.1115/mnht2008-52276 ◽

2008 ◽

Cited By ~ 3

Author(s):

Masahiko Shibahara ◽

Kosuke Inoue ◽

Kiyomori Kobayashi

Keyword(s):

Molecular Dynamics ◽

Temperature Gradient ◽

Thermal Resistance ◽

Solid Wall ◽

Middle Layer ◽

Dynamics Simulation ◽

Nanometer Scale ◽

Liquid Density ◽

Solid Interface ◽

Solid Walls

The classical molecular dynamics simulation was conducted in order to clarify the effects of structural clearances in nanometer scale on thermal resistance at a liquid-solid interface. A liquid molecular region confined between the solid walls, of which the interparticle potential was Lennard-Jones type, was employed as a calculation system. The solid walls consisted of three atomic layers where the temperature of the middle layer was controlled by the Langevin method. Heat flux in the system was calculated numerically by integrating the forces that acted on the temperature controlled atoms by the Langevin method. The temperature jump between the solid wall and the liquid molecular region was calculated numerically. The thermal resistance at a liquid-solid interface was calculated numerically with changing the surface structural clearances in nanometer scale. Temperature gradient and liquid density were also changed as calculation parameters. With changing the surface structural clearances from 0nm to 2.5nm the thermal resistance at the interface once decreased and became the minimum value when the structural clearances were between 0.6 to 1.0 nm. The thermal resistance between the solid and the liquid increased when the structural clearances were more than 1.0nm. With the increase of the liquid density the thermal resistance between the solid and the liquid substantially decreased regardless of the temperature gradient and the surface structures in nanometer scale.

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00562f ◽

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...

Download Full-text

Molecular dynamics study of interfacial thermal transport between silicene and substrates

Physical Chemistry Chemical Physics ◽

10.1039/c5cp03323c ◽

2015 ◽

Vol 17 (37) ◽

pp. 23704-23710 ◽

Cited By ~ 33

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.

Download Full-text

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

ASME 2009 Second International Conference on Micro/Nanoscale Heat and Mass Transfer, Volume 2 ◽

10.1115/mnhmt2009-18424 ◽

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.

Download Full-text