Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study

• Published in: Journal of molecular modeling 2021-11, Vol.27 (11), p.331-331, Article 331
• Main Authors: Abdelmalek, Matine, Barhoumi, Ali, Byadi, Said, El idrissi, Mohammed, Salah, Mohammed, Tounsi, Abdessamad, El Ouardi, El Mokhtar, El Alaoui El Abdallaoui, Habib, Zeroual, Abdellah
• Format: Article
• Language: English
• Subjects: Acids; Adsorption; Characterization and Evaluation of Materials; Charge transfer; Chemical potential; Chemistry; Chemistry and Materials Science; Chlorine; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Corrosion; Corrosion inhibitors; Corrosion mechanisms; Corrosion prevention; Density functional theory; Distribution functions; Electron transfer; Hydronium ions; Low carbon steels; Molecular dynamics; Molecular Medicine; Molecular structure; Monte Carlo simulation; Original Paper; Radial distribution; Simulation; Substrate inhibition; Surface chemistry; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-021-04955-2

The adsorption of azelaic acid dihydrazide as an environmentally friendly mild steel corrosion inhibitor on the iron surface was modeled in this study. We used density functional theory (DFT) calculations and Monte Carlo (MC) and molecular dynamics (MD) simulations to illustrate the interactions engaged. The interaction of the azelaic acid derivatives with iron metal (Fe) was examined by DFT as a typical example of a corrosion prevention mechanism after the optimized molecular structures of these molecules were investigated. Structures, binding energies, Fikui’s charge indicator, electron transfer, and chemical potential are all discussed. The presence of significant binding between the inhibitor and Fe metal is supported by analysis of the resultant complex. Then, in an acidic solution comprising 491 H 2 O, nine chlorine ion Cl − , and nine hydronium ion H 3 O + , molecular dynamics and Monte Carlo (MC) simulation were used to model the adsorption of azelaic acid dihydrazide on the iron Fe (110) surface. In addition, radial distribution function (RDF) and interaction energy (Ei) were evaluated in this work to further our understanding of interactions between azelaic acid dihydrazide and iron surfaces. Furthermore, we discovered that our inhibitors have an excellent ability to slow down the movement of corrosive particles in law temperature and thus to inhibit the metallic substrate against corrosive electrolyte, based on the temperature impact investigation. The result of density functional theory and Monte Carlo and molecular dynamics descriptors obtained were in good agreement with the experimental result.