Introduction of newly synthesized Schiff base molecules as efficient corrosion inhibitors for mild steel in 1 M HCl medium: an experimental, density functional theory and molecular dynamics simulation study

2018 ◽  
Vol 2 (9) ◽  
pp. 1674-1691 ◽  
Author(s):  
Sourav Kr. Saha ◽  
Priyabrata Banerjee
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Branched Chain ◽  
Inhibition Performance ◽  
Molecular Skeleton ◽  
Experimental Density ◽  
Hcl Medium

The purposeful incorporation of aliphatic, branched chain and substituted aromatic moieties in the molecular skeleton of organic Schiff bases, in line with corrosion inhibition performance, has been conducted.

scholarly journals Benzimidazole corrosion inhibition performance: A DFT Study

2018 ◽  
Vol 1 (2) ◽  
pp. 43
Author(s):  
Farid Wajdi ◽  
Saprizal Hadisaputra ◽  
Iwan Sumarlan
Keyword(s):  
Density Functional Theory ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Strong Influence ◽  
Corrosion Inhibitors ◽  
Opposite Effect ◽  
Inhibition Efficiency ◽  
Functional Theory ◽  
Corrosion Inhibition Efficiency ◽  
Inhibition Performance

The corrosion inhibition performance of benzimidazole and its derivatives have been studied by density functional theory DFT in aqueous medium. For this investigation, the corrosion inhibition efficiencies of the protonated and non-protonated spesies of benzimidazole and its derivatives were investigated. The ionization potential of the inhibitors has a strong influence on the efficiency of corrosion inhibitors. The linear correlation was shown between electronic properties and corrosion inhibition efficiency. Electron donating substituents increase the corrosion inhibition efficiency, whereas electron withdrawing substituents give the opposite effect. The NH2 substituent contributes highest, whereas NO2 provides the weakest contribution to the corrosion inhibition efficiency for both non-protonated and protonated species of inhibitors. 

scholarly journals Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Şaban Erdoğan ◽  
Burak Tüzün
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Homo Energy ◽  
Energy Value ◽  
Prevention Studies

Many experts working in the field of corrosion work in laboratories experimentally with long-term procedures and high costs by making changes in the structures of new corrosion inhibitors or existing inhibitors. Advances in computational chemistry and computer software in recent years combine corrosion prevention studies with theoretical chemistry, enabling fast, cheap and highly accurate research. Researchers working in this field can now predict the electronic, molecular and adsorption properties of anti-corrosion molecules at the molecular level with density functional theory (DFT) and Molecular Dynamics Simulation. This section includes: introduction, corrosion mechanisms, introduction to corrosion inhibitors, density functional theory (DFT) and corrosion applications, Molecular Dynamics Simulation, DFT and Molecular Dynamics Simulation applications of the effectiveness of the selected corrosion inhibitor and results. The theoretical data obtained by both the DFT approach and the molecular dynamics simulation approach showed that the corrosion inhibition efficiency order against iron corrosion for the studied Schiff bases and derivatives can be presented as: DBAMTT> SAMTT> AMTT. HOMO energy value of DBAMTT has −8,18144, HOMO energy value of SAMTT has −8,09001, and AMTT has −8,01518 in HF/6–31++G** basis set.

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