scholarly journals Thermal resistance of twist boundaries in silicon nanowires by nonequilibrium molecular dynamics

AIP Advances ◽  
2017 ◽  
Vol 7 (4) ◽  
pp. 045105 ◽  
Author(s):  
Jan K. Bohrer ◽  
Kevin Schröer ◽  
Lothar Brendel ◽  
Dietrich E. Wolf
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Silicon Nanowires ◽  
Nonequilibrium Molecular Dynamics ◽  
Twist Boundaries

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.

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