Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: Adsorption on Cu (111) surface using quantum chemical calculations and Monte Carlo simulations

Bourzi, Hassan; Oukhrib, Rachid; Ibrahimi, Brahim El; Oualid, Hicham Abou; Abdellaoui, Youness; Balkard, Bouchra; Hilali, Mustapha; Issami, S. El

doi:10.1016/j.susc.2020.121692

Cited by 51 publications

(21 citation statements)

References 57 publications

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“…MD simulation is one of the imperative technique to quantify various energetic outputs and to know the preferential adsorption and orientation of the adopted additives onto the alloy surface [48]. The energy values (in term of different contributions) during the random MC configuration search are shown in Figure 3.…”

Section: Resultsmentioning

confidence: 99%

“…A noticeable larger negative value of E ads = −195.55 kcal/mol (PPD) infers that the adsorbed organic layer on the alloy surface is spontaneous and more stable [52], then the earlier molecular layer (OPD). Moreover, this higher negative value ( E ads = −195.55 kcal/mol) evidence the fact that mere amount of energy is required for the PPD molecule for adsorption onto the Ni–W alloy surface [48] intensifying the surface coverage area, thus providing a durable shield against corrosive suppressing agents [53].…”

Section: Resultsmentioning

confidence: 99%

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Salen type additives as corrosion mitigator for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration

Uppalapati

Berisha

Velmurugan

et al. 2020

Int J of Quantum Chemistry

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It is imperative to study the long‐term corrosion problems of nickel alloys in acidic medium due to breakdown of their passive oxide film. Focus of this work is to enhance the knowledge of adsorption of organic additives ‐1‐((E)‐(2‐((E)‐(2‐hydroxynaphthalen‐1‐yl)methyleneamino)phenylimino)methyl)naphthalen‐2‐ol (OPD) and 1‐((E)‐(2‐((E)‐(2‐hydroxynaphthalen‐1‐yl)methyleneamino)phenylimino)methyl)naphthalen‐2‐ol (PPD) onto the surface of Ni–W alloy. Deducing the scenario of competitive adsorption of salen‐type symmetrical Schiff bases (OPD and PPD) as additive molecules on Ni–W alloy surface at molecular level was studied by density functional theory (DFT), Monte Carlo simulation (MC), molecular dynamics simulation (MD) and radial distribution function (RDF) analysis. Obtained intrinsic molecular parameters from DFT shows a strong conformity to the corrosion efficiencies of experimental results. From the simulation results, PPD showed the higher polarization (650.707 a.u.), higher binding energy (Ebinding = 1132.241 kJ/mol), larger negative interaction energy (Einteraction = −1132.241 kcal/mol), and negative value of adsorption energy (Eadsorption = −195.55 kcal/mol) and flat‐lying spatial orientation than that of OPD. These results suggested that the role of spacers play a vital role in the adsorption process, that is, larger spacer containing PPD has strong binding interaction and high surface area coverage with Ni–W alloy surface than shorter spacer OPD. Significant findings from DFT global descriptors, MC, MD and RDF analysis ratifies the corrosion efficiencies (PPD > OPD) of experimental outcomes, which correlates positively with the larger isomeric spacer. Overall, the present study, reports offers the corrosion resistance impact of OPD and PPD additives, revealing the fact of PPD as effective one and OPD as moderate ones for Ni–W alloys, thus validating the experimental results.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Salen type additives as corrosion mitigator for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration

Uppalapati

Berisha

Velmurugan

et al. 2020

Int J of Quantum Chemistry

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“…A frequently employed COMPASSII force field 44 was used for the simulations 39 , 40 , 43 , 45 , 46 . For the computation of the Radial Distribution Function (RDF), the total trajectory was used 43 , 45 , 47 , 48 .…”

Section: Computational Detailsmentioning

confidence: 99%

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

Oukhrib

Abdellaoui

Berisha

et al. 2021

Sci Rep

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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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“…The full DFT calculations were accomplished by running the Gaussian(09) code package [47], and outputs were checked by the linked graphical interface GaussView 6.0 [48]. Starting geometries were sketched and derived from Avogadro software [49], and they were fully optimized using as DFT method [50][51][52][53][54] the hybrid B3LYP [55] combined functional. All molecular structures (Alg unit, metal cation and Alg@Metal cation complex) were optimized without any constraints, handling the Becke B3 threeparameter hybrid functional including the non-local Lee-Yang-Parr correlation; LYP called the B3LYP functional afterward it was proved to give reliable results, compared to experiments [56,57].…”

Section: Computational Detailsmentioning

confidence: 99%

Comparison of Green Bio-Based Cerium/Alginate vs. Copper/Alginate Beads: Study of Vibrational And Thermal Properties Using Experimental And Theoretical Methods

Elhoudi

Oukhrib

Celaya

et al. 2021

Preprint

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Herein, bio-based alginate (Alg) containing-metal atom beads (M= Cu and Ce) were synthesized via an alginate cross-linking method, and studied using experimental techniques combined with theoretical simulations. Firstly, FTIR, TGA and SEM analyses were carried out to study the cross-linking structural features,, thermal stability, and surface morphology. Besides, density functional theory (DFT) methods were used to calculate global reactivity parameters such as HOMO-LUMO energy gaps (ΔEH-L), electronegativity (μ), hardness (η), and electrophilic and nucleophilic indicators using both gas and aqueous media ; the latter for the study of the complexation process. Results showed that Alg@Ce and Alg@Cu beads behave differently and as a function of the increasing temperature. This behaviour c was also predicted by the energy conformer differences between Alg@Ce and Alg@Cu, which were found out theoretically and explained with the combined study of the vibrational modes between the carboxylate group with either Cu or Ce. Overall, the reactivity of the Alg@Ce bead was higher than that of the Alg@Cu counterpart; results could be used as a cornerstone to transfer the materials here studied to a wider range of applications.

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Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: Adsorption on Cu (111) surface using quantum chemical calculations and Monte Carlo simulations

Cited by 51 publications

References 57 publications

Salen type additives as corrosion mitigator for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration

Salen type additives as corrosion mitigator for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration

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

Comparison of Green Bio-Based Cerium/Alginate vs. Copper/Alginate Beads: Study of Vibrational And Thermal Properties Using Experimental And Theoretical Methods

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