A preliminary investigation of corrosion inhibition of mild steel in 0.5M H2SO4 by 2-amino-5-(n-pyridyl)-1,3,4-thiadiazole: Polarization, EIS and molecular dynamics simulations

2010 ◽  
Vol 52 (5) ◽  
pp. 1801-1808 ◽  
Author(s):  
Yongming Tang ◽  
Xiaoyuan Yang ◽  
Wenzhong Yang ◽  
Rong Wan ◽  
Yizhong Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mild Steel ◽  
Molecular Dynamics Simulations ◽  
Corrosion Inhibition ◽  
Preliminary Investigation ◽  
Dynamics Simulations

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.

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