DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media
| Autor: | Mustapha Ait El Had, Hicham Abou Oualid, Avni Berisha, Christophe Len, Souad El Issami, Virinder S. Parmar, Kaltrina Jusufi, Jeton Halili, Hassan Bourzi, Fatmah Ali Asmary, Youness Abdellaoui, Rachid Oukhrib |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Science Monte Carlo method 02 engineering and technology 010402 general chemistry 01 natural sciences Article Corrosion Metal Electronegativity Molecular dynamics Molecule Molecular orbital Multidisciplinary 021001 nanoscience & nanotechnology 0104 chemical sciences Chemistry Green chemistry Sustainability visual_art visual_art.visual_art_medium Physical chemistry Medicine Erosion corrosion of copper water tubes 0210 nano-technology |
| Zdroj: | Scientific Reports, Vol 11, Iss 1, Pp 1-18 (2021) Scientific Reports |
| ISSN: | 2045-2322 |
| Popis: | Five 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. |
| Databáze: | OpenAIRE |
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