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

Author(s):  
Byeongnam Jo ◽  
Debjyoti Banerjee
Author(s):  
Arian Mayelifartash ◽  
Mohammad Ali Abdol ◽  
Sadegh Sadeghzadeh

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...


2015 ◽  
Vol 17 (37) ◽  
pp. 23704-23710 ◽  
Author(s):  
Jingchao Zhang ◽  
Yang Hong ◽  
Zhen Tong ◽  
Zhihuai Xiao ◽  
Hua Bao ◽  
...  

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.


Author(s):  
Touru Kawaguchi ◽  
Gota Kikugawa ◽  
Ikuya Kinefuchi ◽  
Taku Ohara ◽  
Shinichi Yatuzuka ◽  
...  

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.


Author(s):  
Tad Whiteside ◽  
Marie A. Priest ◽  
Clifford W. Padgett

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.


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