Molecular dynamics simulation and quantum chemical calculations for the adsorption of some Azo-azomethine derivatives on mild steel

2014 ◽  
Vol 1060 ◽  
pp. 80-87 ◽  
Author(s):  
H. Shokry
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Mild Steel ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dynamics Simulation

5-Arylpyrimido-[4,5-b]quinoline-diones as new and sustainable corrosion inhibitors for mild steel in 1 M HCl: a combined experimental and theoretical approach

RSC Advances ◽  
2016 ◽  
Vol 6 (19) ◽  
pp. 15639-15654 ◽  
Author(s):  
Chandrabhan Verma ◽  
L. O. Olasunkanmi ◽  
I. B. Obot ◽  
Eno E. Ebenso ◽  
M. A. Quraishi
Keyword(s):  
Molecular Dynamics ◽  
Weight Loss ◽  
Molecular Dynamics Simulation ◽  
Mild Steel ◽  
Quantum Chemical ◽  
Corrosion Inhibitors ◽  
Steel Corrosion ◽  
Dynamics Simulation ◽  
Simulation Methods ◽  
Mild Steel Corrosion

The inhibition of mild steel corrosion in 1 M HCl by four 5-arylpyrimido-[4,5-b]-quinoline-diones has been investigated using weight loss, electrochemical, surface, and quantum chemical calculations and molecular dynamics simulation methods.

Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

RSC Advances ◽  
2016 ◽  
Vol 6 (78) ◽  
pp. 74550-74559 ◽  
Author(s):  
Savaş Kaya ◽  
Priyabrata Banerjee ◽  
Sourav Kr. Saha ◽  
Burak Tüzün ◽  
Cemal Kaya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Theoretical Evaluation ◽  
Aluminum Corrosion ◽  
Dynamics Simulations

The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, (PBTA), (TBTA), (PAA) and (PBA) molecules on the corrosion of aluminum were investigated by quantum chemical calculations and by molecular dynamics simulations.

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