New pyrazole derivatives as effective corrosion inhibitors on steel-electrolyte interface in 1 M HCl: Electrochemical, surface morphological (SEM) and computational analysis

Arrouji, S. El; Karrouchi, Khalid; Berisha, Avni; Alaoui, K. Ismaily; Warad, Ismail; Raïs, Z.; Radi, Smaail; Taleb, M.; Ansar, Mʼhammed; Zarrouk, A.

doi:10.1016/j.colsurfa.2020.125325

Cited by 87 publications

(22 citation statements)

References 67 publications

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“…In the case of the protonated FCS it's adsorption properties increasein this case, the molecule tends to have a flat geometry onto the Fe (1 1 0) surface (the equilibration of the temperature and the energy terms during the MD simulations are shown in the supporting information). A modest method to attain the information vis-à-vis the adsorption process is to use the RDF peak appearance distance (Berisha 2020;Dagdag et al 2020d, e;El Arrouji et al 2020;Rbaa et al 2020b). The peak presence for the FCS and FCS-H+ inhibitor is at a lesser distance than 3.5 Å from the surface of Fe indicates the chemisorption process, while for physisorption, this is projected at larger distances.…”

Section: Monte Carlo and Molecular Dynamic Simulation Studiesmentioning

confidence: 99%

“…The interaction of the FCS and FCS-H+ onto the Fe (110) surface offers a mean to calculate the adsorption energetics of this adsorption process. Quantitatively, this is done by calculating the adsorption energy (Eads) using the following equation (Mehmeti and Berisha 2017;Dagdag et al 2019bDagdag et al , 2020cHsissou et al 2019aHsissou et al , 2020aEl Arrouji et al 2020;Rbaa et al 2020b, a;Thaçi et al 2020;Jessima et al 2020a): S1) is presented in Fig 19. A modest method to attain the information vis-à-vis the adsorption process is to use the RDF peak appearance distance (Berisha 2020;Dagdag et al 2020d, e;El Arrouji et al 2020;Rbaa et al 2020b).…”

Section: Monte Carlo and Molecular Dynamic Simulation Studiesmentioning

confidence: 99%

“…Quantitatively, this is done by calculating the adsorption energy (Eads) using the following equation (Mehmeti and Berisha 2017;Dagdag et al 2019bDagdag et al , 2020cHsissou et al 2019aHsissou et al , 2020aEl Arrouji et al 2020;Rbaa et al 2020b, a;Thaçi et al 2020;Jessima et al 2020a): S1) is presented in Fig 19. A modest method to attain the information vis-à-vis the adsorption process is to use the RDF peak appearance distance (Berisha 2020;Dagdag et al 2020d, e;El Arrouji et al 2020;Rbaa et al 2020b). The peak presence for the FCS and FCS-H+ inhibitor is at a lesser distance than 3.5 Å from the surface of Fe indicates the chemisorption process, while for physisorption, this is projected at larger distances.…”

Section: Monte Carlo and Molecular Dynamic Simulation Studiesmentioning

confidence: 99%

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Experimental and Theoretical Approach of Evaluating Chitosan Ferulic Acid Amide As An Effective Corrosion Inhibitor

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Phenolic acid grafted chitosan has widespread drug delivery applications, as bio adsorbent, packing material, etc., due to its excellent antioxidant and antimicrobial properties. However, for the first time, the anticorrosive efficiency of ferulic acid modified chitosan has been investigated. The prepared chitosan derivative is characterized using spectral methods, thermal analytical methods, surface charge, and particle size analysis. The evaluation of corrosion inhibition potential showed a highest value of 95.96 % at 303 K. Thermodynamic activation and adsorption parameters endorse a mixed adsorption process involving an initial electrostatic interaction followed by chemisorption. Electrochemical studies gave results which agreed well with the gravimetric studies. Surface morphological studies were performed using contact angle measurements, FESEM, EDAX, AFM, optical profilometric and UV spectral techniques. Computational studies involving quantum chemical calculations, Monte Carlo and molecular dynamic simulation studies, and radial distribution function analysis are further done to validate the experimental results.

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Section: Monte Carlo and Molecular Dynamic Simulation Studiesmentioning

confidence: 99%

Section: Monte Carlo and Molecular Dynamic Simulation Studiesmentioning

confidence: 99%

Section: Monte Carlo and Molecular Dynamic Simulation Studiesmentioning

confidence: 99%

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Experimental and Theoretical Approach of Evaluating Chitosan Ferulic Acid Amide As An Effective Corrosion Inhibitor

S.J

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“…HOMO, LUMO surfaces, and MEP of the NanoCars (in vacuum).The LUMO density is evenly spread over the chasis structure at the vicinity of the ring containing the N-dimethyl group.. The reasonably significant value of HOMO for NanoCars indicates their aptitude for the interaction with the Fe surface by electron-donation and acceptation as well[39,45,48,67,68].…”

mentioning

confidence: 93%

“…DFT derived parameters such as: molecule polarizability, electron donating energy difference between HOMO and LUMO levels, the fraction of transferred electrons (∆N), dipole moment of molecule, energy from inhibitor to metal ∆E back-donation have already proven as vital parameters for understanding how and why inhibitors interact with the metal surface in order to exert their corrosion protection ability [38][39][40][41][42][43][44][45][46][47]. Moreover, Monte Carlo calculations cooperatively with Molecular Dynamic simulatios are proficient to offer details apropos the adsorption geometry and the adsorption energetics of the molecules onto material surfaces [35][36][37][48][49][50].…”

Section: Introductionmentioning

confidence: 99%

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

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<p>With the intent to search for new unexplored potential inhibitors – a series of newly synthesized NanoCars possessing a permanent dipole moment that makes them able for a controlled surface movements (by electric field gradient from a scanning probe microscopy tip) are ab initio explored as corrosion inhibitors. The adsorption of the NanoCars onto Fe (1 1 0) surface was assessed using Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular Dynamics simulation (MD). The acquired results offered molecular level details in relation to the adsorption ability, adsorption centers, geometry and adsorption energetics of NanoCars onto the Fe(1 1 0) interface. </p>

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Bioinspired Heterocyclic Compounds as Corrosion Inhibitors: A Comprehensive Review

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Corrosion is a phenomenon that devastatingly affects innovative, industrial, and mechanical applications, especially in the oil and gas industries. The corrosion conceivably influences industrial equipment; it deteriorates the environment and lessens the equipment/infrastructure's lifetime. Considering the significant impact of corrosion in our daily lives, this review article aims to briefly discuss the significance of corrosion and different control methods with special attention on corrosion inhibitors. The classification of corrosion inhibitors based on types and their advantage/ limitations, and heterocyclic compounds as potential corrosion inhibitors, mainly nitrogen-based compounds (pyridine (1N), pyrimidine (2N), and triazines (3N) fused ring benzimidazole, etc.), and their biological significance has been discussed in detail. The mechanism, challenges, and applications of heterocyclic compounds as corrosion inhibitors in various industrial relevant corrosive environments such as acid pickling, descaling operation in the desalination plant, oil gas industry, etc., have also been highlighted in the review.

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New pyrazole derivatives as effective corrosion inhibitors on steel-electrolyte interface in 1 M HCl: Electrochemical, surface morphological (SEM) and computational analysis

Cited by 87 publications

References 67 publications

Experimental and Theoretical Approach of Evaluating Chitosan Ferulic Acid Amide As An Effective Corrosion Inhibitor

Experimental and Theoretical Approach of Evaluating Chitosan Ferulic Acid Amide As An Effective Corrosion Inhibitor

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

Bioinspired Heterocyclic Compounds as Corrosion Inhibitors: A Comprehensive Review

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