Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors

Verma, Dakeshwar Kumar; Aslam, Ruby; Aslam, Jeenat; Quraishi, M.A.; Ebenso, Eno E.; Verma, Chandrabhan

doi:10.1016/j.molstruc.2021.130294

Cited by 67 publications

(35 citation statements)

References 133 publications

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“…This suggests that NCC has a superior inclination to afford electrons to the metal surface than CEL. Furthermore, when η > 0, the Δ E back-donation will be < 0, the electron transferred to a molecule, pursued by a back-donation from the molecule, and this is energetically preferred [ 30 ]. In Table 4 , the computed Δ E back-donation values for CEL and NCC are negative (−0.73, −0.72), which reveals that back-donation is favored for the CEL and NCC, forming a strong bond with the SS316 alloy surface [ 57 ].…”

Section: Resultsmentioning

confidence: 99%

“…For MC simulations, the most appropriate adsorption arrangements of the CEL and NCC molecules on the Fe (1 1 0) surface are revealed by operating the adsorption locator module based on Monte Carlo searches to assess the protective efficacy of inhibitor molecules [ 29 ]. The adsorption of inhibitor molecules, water molecules, and the surface of Fe (1 1 0) was achieved in a simulation box (32.27 Å × 32.27 Å × 50.18 Å) with the assigned COMPASS force field [ 30 ]. Furthermore, all the inputs, outputs, and calculations of computational studies were described in our formerly published studies [ 28 , 29 ].…”

Section: Experimental Partmentioning

confidence: 99%

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Preparation, Characterization, and Evaluation of Macrocrystalline and Nanocrystalline Cellulose as Potential Corrosion Inhibitors for SS316 Alloy during Acid Pickling Process: Experimental and Computational Methods

et al. 2021

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Converting low-cost bio-plant residuals into high-value reusable nanomaterials such as microcrystalline cellulose is an important technological and environmental challenge. In this report, nanocrystalline cellulose (NCC) was prepared by acid hydrolysis of macrocrystalline cellulose (CEL). The newly synthesized nanomaterials were fully characterized using spectroscopic and microscopic techniques including FE-SEM, FT-IR, TEM, Raman spectroscopy, and BET surface area. Morphological portrayal showed the rod-shaped structure for NCC with an average diameter of 10–25 nm in thickness as well as length 100–200 nm. The BET surface area of pure CEL and NCC was found to be 10.41 and 27 m2/g, respectively. The comparative protection capacity of natural polymers CEL and NCC towards improving the SS316 alloy corrosion resistance has been assessed during the acid pickling process by electrochemical (OCP, PDP, and EIS), and weight loss (WL) measurements. The outcomes attained from the various empirical methods were matched and exhibited that the protective efficacy of these polymers augmented with the upsurge in dose in this order CEL (93.1%) < NCC (96.3%). The examined polymers display mixed-corrosion inhibition type features by hindering the active centers on the metal interface, and their adsorption followed the Langmuir isotherm model. Surface morphology analyses by SEM reinforced the adsorption of polymers on the metal substrate. The Density Functional Theory (DFT) parameters were intended and exhibited the anti-corrosive characteristics of CEL and NCC polymers. A Monte Carlo (MC) simulation study revealed that CEL and NCC polymers are resolutely adsorbed on the SS316 alloy surface and forming a powerful adsorbed protective layer.

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Section: Resultsmentioning

confidence: 99%

Section: Experimental Partmentioning

confidence: 99%

Preparation, Characterization, and Evaluation of Macrocrystalline and Nanocrystalline Cellulose as Potential Corrosion Inhibitors for SS316 Alloy during Acid Pickling Process: Experimental and Computational Methods

et al. 2021

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“… 31 The THTA component adsorption with water particles and examined surface of Fe (1 1 0) was obtained using a simulating box (32.27 × 32.27 × 50.18 Å 3 ) and the assigned COMPASS force field. 32 Moreover, all the theoretical analyses’ entries, results, and computations were reflected in our recently published publications. 30 , 31 …”

Section: Methodsmentioning

confidence: 99%

Corrosion Mitigation Performance of N80 Steel in 5% Sulfamic Acid Medium by Applying Novel Tetrahydro-1,2,4-triazines Including Triazene Moieties: Electrochemical and Theoretical Approaches

et al. 2022

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We observed our newly developed tetrahydro-1,2,4-triazines, including triazene moieties ( THTA ), namely, 6-((1E)-1-((2E)-(4-(((Z)-1-(2,4-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-yl) ethylidene) triaz-1-en-1-yl)piperazin-1-yl) triaz-2-en-1-ylidene) ethyl)-2,4-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazine ( THTA-I ), and 1-((E)-((E)-1-(2,4-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl) ethylidene) triaz-1-en-1-yl) naphthalen-2-ol ( THTA-II ), as effective inhibitors for the corrosion protection of N80 carbon steel metal in 5% sulfamic acid as the corrosive medium via electrochemical approaches such as potentiodynamic polarization and electrochemical impedance spectroscopy. Furthermore, the tested steel exterior was monitored using X-ray photoelectron spectroscopy after the treatment with the investigated components to verify the establishment of the adsorbed shielding film. The investigated compounds acted as mixed-type inhibitors, as shown by Tafel diagrams. The compounds considered obey the Langmuir adsorption isotherm, and their adsorption on the steel surface was chemisorption. When the tested inhibitors were added, the double-layer capacitances, which can be determined by the adsorption of the tested inhibitors on N80 steel specimens, decreased compared with that of the blank solution. At 10 –4 M, the inhibitory efficacy of THTA-I and THTA-II achieved maximum values of 88.5 and 86.5%, respectively. Density-functional theory computations and Monte-Carlo simulation were applied to determine the adsorption attributes and inhibition mechanism through the studied components. Furthermore, the investigated inhibitors were considered to adsorb on the Fe (1 1 0) surface. The adsorption energy was then measured on steel specimens.

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“…Corrosion prevention and control are of great importance in petroleum industries. One way of overcoming corrosion on metals is the use of corrosion inhibitors [13][14][15]. Corrosion inhibitors have been recognized as one of the preventive measures of corrosion control in petroleum industries [16,17].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study and Adsorption Behavior of Urea on Mild Steel in Automotive Gas Oil (AGO) Medium

et al. 2022

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The continuous search for eco-friendly corrosion inhibitors due to differences in corrosive media remains an important point in corrosion control. The experimental studies on the corrosion inhibition of urea on mild steel in automotive gas oil (AGO) was conducted using gasometric techniques and scanning electron microscope (SEM). The theoretical approach on the density functional theory (DFT) on the urea molecule was carried out using Gaussian 09 software. The adsorption behavior of urea molecules on the surface of the mild steel was analyzed using Frumkin and Flory-Huggins adsorption isotherms models and Gibb’s free energy, respectively. The result of the experimental study shows a poor corrosion inhibitory effect of urea on mild steel in automobile gas oil (AGO) medium as the inhibition efficiency decreased from 69.30% in week 1 to 12% in week 11 at 200 ppm of inhibitor. The adsorption of urea on the mild steel surface obeys Frumkin’s adsorption isotherm model. Gibb’s free energy of adsorption of urea molecules onto mild steel surface revealed a physisorption mechanism. SEM results showed the non-inhibitive nature of urea on the studied mild steel. Quantum chemical parameters such as HOMO, LUMO, electron affinity, electronegativity, and the fraction of electrons transferred to the metal surface were calculated and interpreted to compare the experimental and theoretical results. The theoretical findings in the current investigation were not in agreement with the experimental result, thereby creating a need for further study using the electrochemical method.

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Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors

Cited by 67 publications

References 133 publications

Preparation, Characterization, and Evaluation of Macrocrystalline and Nanocrystalline Cellulose as Potential Corrosion Inhibitors for SS316 Alloy during Acid Pickling Process: Experimental and Computational Methods

Preparation, Characterization, and Evaluation of Macrocrystalline and Nanocrystalline Cellulose as Potential Corrosion Inhibitors for SS316 Alloy during Acid Pickling Process: Experimental and Computational Methods

Corrosion Mitigation Performance of N80 Steel in 5% Sulfamic Acid Medium by Applying Novel Tetrahydro-1,2,4-triazines Including Triazene Moieties: Electrochemical and Theoretical Approaches

Theoretical Study and Adsorption Behavior of Urea on Mild Steel in Automotive Gas Oil (AGO) Medium

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