Synthesis, Molecular Dynamic Simulation, and Density Functional Theory Insight into the Cocrystal Explosive of 2,4,6-Trinitrotoluene/1,3,5-Trinitrobenzene

2017 ◽  
Keyword(s):  
Density Functional Theory ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

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.

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

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