scholarly journals Experimental, Monte Carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions

2014 ◽  
Vol 7 (3) ◽  
pp. 319-326 ◽  
Author(s):  
K.F. Khaled ◽  
A. El-Maghraby
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Hydrochloric Acid ◽  
Mild Steel ◽  
Molecular Dynamics Simulations ◽  
Corrosion Inhibition ◽  
Acid Solutions ◽  
Hydrochloric Acid Solutions ◽  
Dynamics Simulations

Imidazolium-based ionic liquids as modulators of corrosion inhibition of SDS on mild steel in hydrochloric acid solutions: experimental and theoretical studies

RSC Advances ◽  
2015 ◽  
Vol 5 (16) ◽  
pp. 11697-11713 ◽  
Author(s):  
Ali Yousefi ◽  
Soheila Javadian ◽  
Nima Dalir ◽  
Jamal Kakemam ◽  
Jafar Akbari
Keyword(s):  
Ionic Liquids ◽  
Hydrochloric Acid ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Steel Surface ◽  
Theoretical Studies ◽  
Acid Solutions ◽  
Mild Steel Surface ◽  
Hydrochloric Acid Solutions ◽  
Experimental And Theoretical Studies

Surface interaction and corrosion processes of imidazolium-based ionic liquids and their mixtures with SDS on a mild steel surface.

Corrosion inhibition of mild steel in hydrochloric acid solutions by malonitrile compounds

2004 ◽  
Vol 101 (2) ◽  
pp. 153-157 ◽  
Author(s):  
S. Elayyoubi ◽  
B. Hammouti ◽  
S. Kertit ◽  
H. Oudda ◽  
E. B. Maarouf
Keyword(s):  
Hydrochloric Acid ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Acid Solutions ◽  
Hydrochloric Acid Solutions

scholarly journals DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Rachid Oukhrib ◽  
Youness Abdellaoui ◽  
Avni Berisha ◽  
Hicham Abou Oualid ◽  
Jeton Halili ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Corrosion Inhibition ◽  
Inhibition Efficiency ◽  
Energy Gap ◽  
Chemical Hardness ◽  
Acidic Media ◽  
Corrosion Inhibition Efficiency ◽  
Dynamics Simulations

AbstractFive novel pyrazolylnucleosides have been evaluated theoretically for their corrosion inhibition efficiency on the Cu(111) surface in acidic media. DFT calculations were carried out to exhibit the intrinsic properties such as lowest unoccupied (ELUMO) and highest occupied (EHOMO) molecular orbital energies, as well as energy gap (∆E), chemical hardness (η), chemical softness (σ), electronegativity (χ), electrophilicity (ω) and nucleophilicity (ε). The theoretical FT-IR spectra were recorded to indicate the presence of the specific bonds in the studied molecules. The surface interactions between the inhibitor molecules and the metal surface were investigated using molecular dynamics simulations and Monte Carlo (MC) simulations. As a result, we have found that the inhibitor pyrazolylnucleosides 5a–e have strong interactions with Cu(111) surface, and therefore have excellent predictive inhibition power against copper corrosion.

scholarly journals 4-(Pyridin-4-yl)thiazol-2-amine as an efficient non-toxic inhibitor for mild steel in hydrochloric acid solutions

RSC Advances ◽  
2019 ◽  
Vol 9 (19) ◽  
pp. 10454-10464 ◽  
Author(s):  
Xifeng Yang ◽  
Feng Li ◽  
Weiwei Zhang
Keyword(s):  
Hydrochloric Acid ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Acid Solutions ◽  
Hydrochloric Acid Solutions ◽  
Inhibition Performance ◽  
First Time ◽  
Performance And Mechanism

The corrosion inhibition performance and mechanism of 4-(pyridin-4-yl)thiazol-2-amine toward mild steel in hydrochloric acid were studied for the first time.

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