scholarly journals ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures

2018 ◽  
Vol 148 (16) ◽  
pp. 164506 ◽  
Author(s):  
Mert Y. Sengul ◽  
Clive A. Randall ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Acetic Acid ◽  
Molecular Dynamics Simulation ◽  
Structure Formation ◽  
Elevated Temperatures ◽  
Dynamics Simulation ◽  
Acid Water ◽  
Acetic Acid Water

scholarly journals Nanotribology at high temperatures

2012 ◽  
Vol 3 ◽  
pp. 586-588 ◽  
Author(s):  
Saurav Goel ◽  
Alexander Stukowski ◽  
Gaurav Goel ◽  
Xichun Luo ◽  
Robert L Reuben
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
High Temperatures ◽  
Conceptual Understanding ◽  
Experimental Verification ◽  
Elevated Temperatures ◽  
Dynamics Simulation ◽  
Major Constraint ◽  
Simulation Results

Recent molecular dynamics simulation results have increased conceptual understanding of the grazing and the ploughing friction at elevated temperatures, particularly near the substrate’s melting point. In this commentary we address a major constraint concerning its experimental verification.

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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