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. 2021 Feb 12;11(1):3771.
doi: 10.1038/s41598-021-82927-5.

DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

Rachid Oukhrib  1 , Youness Abdellaoui  2 , Avni Berisha  3 , Hicham Abou Oualid  4   5 , Jeton Halili  3 , Kaltrina Jusufi  3 , Mustapha Ait El Had  6   7 , Hassan Bourzi  1 , Souad El Issami  1 , Fatmah Ali Asmary  8 , Virinder S Parmar  9 , Christophe Len  10
Affiliations

DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

Rachid Oukhrib et al. Sci Rep. .

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.

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Conflict of interest statement

The authors declare no competing interests.

Figures

Figure 1
Figure 1
Structures of the pyrazolylnucleosides 5a–e.
Figure 2
Figure 2
Optimized structures of the pyrazolylnucleosides 5a–e.
Figure 3
Figure 3
HOMO representations of the pyrazolylnucleosides 5a–e.
Figure 4
Figure 4
LUMO representations of the pyrazolylnucleosides 5a–e.
Figure 5
Figure 5
ESP graphic maps of the pyrazolylnucleosides 5a–e.
Figure 6
Figure 6
FTIR spectra of the pyrazolylnucleosides 5a–e.
Figure 7
Figure 7
Top view of adsorption configurations of 5a–e on Cu(111) in aqueous phase.
Figure 8
Figure 8
Side view of adsorption configurations of 5a–e on Cu(111) in aqueous phase.
Figure 9
Figure 9
Energy fluctuation curves obtained from MC simulations for 5a–e.
Figure 10
Figure 10
Lowest energy MD top view of 5a–e onto Cu(111) surface.
Figure 11
Figure 11
Lowest energy MD side view of 5a–e onto Cu(111) surface.
Figure 12
Figure 12
Temperature equilibrium curves obtained from MD simulations for 5a–e.
Figure 13
Figure 13
RDF O (a) and RDF N (b) of the pyrazolylnucleosides 5a–e on the Cu(111) surface in solution.
Figure 14
Figure 14
Schematic illustration of the adsorption mechanism of organic corrosion inhibitors 5a–e on the surface of copper in a 1 M HCl solution.
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