Experimental, density function theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions

2010 ◽  
Vol 256 (22) ◽  
pp. 6753-6763 ◽  
Author(s):  
K.F. Khaled
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Function Theory ◽  
Density Function Theory ◽  
Acid Solutions ◽  
Thiourea Derivatives ◽  
Nitric Acid Solutions ◽  
Dynamics Simulations ◽  
Experimental Density

Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations

2013 ◽  
Vol 117 (38) ◽  
pp. 9216-9223 ◽  
Author(s):  
Michael F. Russo ◽  
Dmitry Bedrov ◽  
Shashank Singhai ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Tunable Gigahertz Oscillators of Gliding Incommensurate Bilayer Graphene Sheets

2013 ◽  
Vol 80 (4) ◽  
Author(s):  
Ming Luo ◽  
Zhuhua Zhang ◽  
Boris I. Yakobson
Keyword(s):  
Molecular Dynamics ◽  
Surface Energy ◽  
Molecular Dynamics Simulations ◽  
Friction Force ◽  
Function Theory ◽  
Bilayer Graphene ◽  
Atomistic Simulations ◽  
Graphene Sheets ◽  
Dynamics Simulations ◽  
Oscillation Frequencies

Oscillators composed of incommensurate graphene sheets have been investigated by molecular dynamics simulations. The oscillation frequencies can reach tens of gigahertz range and depend on the surface energy of the bilayer graphene and the oscillatory amplitude. We demonstrate the tunability of such an oscillator in terms of frequency and friction by its varying geometric parameters. Exploration of the damping mechanism by combining the autocorrelation function theory and the direct atomistic simulations reveals that the friction force is proportional to the velocity of oscillatory motion. The results should help optimize the design of graphene-based nanoelectromechanical devices.

ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion

2015 ◽  
Vol 23 (7) ◽  
pp. 074007 ◽  
Author(s):  
Michael R Weismiller ◽  
Chad E Junkermeier ◽  
Michael F Russo ◽  
Michael R Salazar ◽  
Dmitry Bedrov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulations ◽  
Intermediate Species ◽  
Dynamics Simulations
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