Mechanical and electrical properties of functionalized graphene nanoribbon: A study of reactive molecular dynamic simulation and density functional tight-binding theory

2015 ◽  
Vol 459 ◽  
pp. 29-35 ◽  
Author(s):  
Esmaeil Zaminpayma ◽  
Payman Nayebi
Keyword(s):  
Electrical Properties ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Density Functional ◽  
Tight Binding ◽  
Graphene Nanoribbon ◽  
Binding Theory ◽  
Functionalized Graphene ◽  
Mechanical And Electrical Properties

Tight Binding Molecular Dynamic Simulation of PETN Decomposition at An Extreme Condition

2006 ◽  
Vol 987 ◽  
Author(s):  
Christine Jiang Wu ◽  
M. Riad Manaa ◽  
Laurence E. Fried
Keyword(s):  
Molecular Dynamic Simulation ◽  
Reaction Kinetics ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Md Simulation ◽  
Tight Binding ◽  
Extreme Condition

AbstractIt has been long speculated that extreme pressures and temperatures produce unexpected chemcial phenomena. In this presentation, I discussed the reaction kinetics obtained from a tight binding MD simulation of PETN decomposition

scholarly journals Effect of Electron Donating Functional Groups on Corrosion Inhibition of J55 Steel in a Sweet Corrosive Environment: Experimental, Density Functional Theory, and Molecular Dynamic Simulation

Materials ◽  
2018 ◽  
Vol 12 (1) ◽  
pp. 17 ◽  
Author(s):  
Ambrish Singh ◽  
Kashif Ansari ◽  
Mumtaz Quraishi ◽  
Hassane Lgaz
Keyword(s):  
Density Functional Theory ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Surface Characterization ◽  
Benzimidazole Derivatives ◽  
Functional Theory ◽  
Impedance Parameters

Benzimidazole derivatives were synthesized, characterized, and tested as a corrosion inhibitor for J55 steel in a 3.5 wt % NaCl solution saturated with carbon dioxide. The experimental results revealed that inhibitors are effective for steel protection, with an inhibition efficiency of 94% in the presence of 400 mg/L of inhibitor. The adsorption of the benzimidazole derivatives on J55 steel was found to obey Langmuir’s adsorption isotherm. The addition of inhibitors decreases the cathodic as well anodic current densities and significantly strengthens impedance parameters. X-ray photoelectron spectroscopy (XPS) was used for steel surface characterization. Density functional theory (DFT) and molecular dynamic simulation (MD) were applied for theoretical studies.

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