MOLECULAR DYNAMICS STUDY ON INTERFACIAL THERMAL RESISTANCE BETWEEN ORGANIC NANOPARTICLES AND ALKALI MOLTEN SALT MIXTURES

2017 ◽  
Vol 15 (3) ◽  
pp. 199-217 ◽  
Author(s):  
Byeongnam Jo ◽  
Debjyoti Banerjee
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Molten Salt ◽  
Interfacial Thermal Resistance ◽  
Organic Nanoparticles ◽  
Salt Mixtures

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.

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.

Sign in / Sign up

Export Citation Format

Share Document