DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media
Abstract 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...
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oai:doaj.org-article:9c4400fd06f94eccb7831fbaaf1a54952021-12-02T14:11:32ZDFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media10.1038/s41598-021-82927-52045-2322https://doaj.org/article/9c4400fd06f94eccb7831fbaaf1a54952021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-82927-5https://doaj.org/toc/2045-2322Abstract 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.Rachid OukhribYouness AbdellaouiAvni BerishaHicham Abou OualidJeton HaliliKaltrina JusufiMustapha Ait El HadHassan BourziSouad El IssamiFatmah Ali AsmaryVirinder S. ParmarChristophe LenNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-18 (2021) |
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Medicine R Science Q Rachid Oukhrib Youness Abdellaoui Avni Berisha Hicham Abou Oualid Jeton Halili Kaltrina Jusufi Mustapha Ait El Had Hassan Bourzi Souad El Issami Fatmah Ali Asmary Virinder S. Parmar Christophe Len DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media |
| description |
Abstract 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. |
| format |
article |
| author |
Rachid Oukhrib Youness Abdellaoui Avni Berisha Hicham Abou Oualid Jeton Halili Kaltrina Jusufi Mustapha Ait El Had Hassan Bourzi Souad El Issami Fatmah Ali Asmary Virinder S. Parmar Christophe Len |
| author_facet |
Rachid Oukhrib Youness Abdellaoui Avni Berisha Hicham Abou Oualid Jeton Halili Kaltrina Jusufi Mustapha Ait El Had Hassan Bourzi Souad El Issami Fatmah Ali Asmary Virinder S. Parmar Christophe Len |
| author_sort |
Rachid Oukhrib |
| title |
DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media |
| title_short |
DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media |
| title_full |
DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media |
| title_fullStr |
DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media |
| title_full_unstemmed |
DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media |
| title_sort |
dft, monte carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on cu(111) surface in acidic media |
| publisher |
Nature Portfolio |
| publishDate |
2021 |
| url |
https://doaj.org/article/9c4400fd06f94eccb7831fbaaf1a5495 |
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