scholarly journals Molecular dynamics simulation on thermal enhancement for carbon nano tubes (CNTs) based phase change materials (PCMs)

2022 ◽  
Vol 182 ◽  
pp. 122017
Author(s):  
Yanping Du ◽  
Tao Zhou ◽  
Changying Zhao ◽  
Yulong Ding
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Phase Change ◽  
Phase Change Materials ◽  
Dynamics Simulation ◽  
Thermal Enhancement ◽  
Carbon Nano Tubes

DECOMPOSITION OF C60 MOLECULES ON Si(100)(2 × 1) SURFACE

2000 ◽  
Vol 11 (05) ◽  
pp. 1067-1076
Author(s):  
ŞAKIR ERKOÇ ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Phase Change ◽  
Elevated Temperatures ◽  
Model Potential ◽  
The Other ◽  
Dynamics Simulation ◽  
High Coverage ◽  
Other Hand ◽  
Low Coverage

We have investigated the decomposition of C 60 molecules with low and high coverages on Si(100)(2×1) surface at elevated temperatures. We also investigated the decomposition of an isolated C 60 molecule. We employed molecular-dynamics simulation using a model potential. It has been found that C 60 decomposes on Si(100) surface after 1000 K in the case of low coverage (0.11), however in high coverage case (0.67), C 60 molecules decompose after 900 K. On the other hand, isolated C 60 molecule decomposes after 7500 K, interestingly it shows a phase change from 3D to 2D at higher temperatures.

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