New Epoxy sugar based glucose derivatives as eco friendly corrosion inhibitors for the carbon steel in 1.0 M HCl: Experimental and theoretical investigations

Rbaa, Mohamed; Dohare, Parul; Berisha, Avni; Dagdag, Omar; Lakhrissi, Loubna; Galai, M.; Lakhrissi, B.; Touhami, M. Ebn; Warad, Ismail; Zarrouk, A.

doi:10.1016/j.jallcom.2020.154949

Cited by 127 publications

(20 citation statements)

References 37 publications

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“…The RDF of the nitrogen and oxygen atoms (Figure 8) for the NanoCars is under 3.4 Å approving a chemisorption of these molecules on the metal surface. The results from MD and corresponding RDF analysis validate the strong inclination of that these inhibitors adsorb and protect the metal, as they possess exceptional attraction to share/accept electrons with the metal surface [36,37,62]. At the frontier of the formed inhibitor film, a factor that impacts the mobility of corrosive ions (hydronium ion) is the mobility of the inhibitor molecules.…”

Section: Monte Carlo and Molecular Dynamic Simulationsmentioning

confidence: 62%

“…Tafel slope, Electrochemical Impedance Spectroscopy (EIS), Weight loss measurements, Scanning Electron Microscope (SEM), Atomic Force Microscopy (AFM), Scanning ElectroChemical Microscopy (SECM) [2,[32][33][34][35][36][37] . .…”

Section: Introductionmentioning

confidence: 99%

“…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%

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Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

Berisha¹

2021

Preprint

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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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Section: Monte Carlo and Molecular Dynamic Simulationsmentioning

confidence: 62%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

Berisha¹

2021

Preprint

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“…Though the steel alloys are widely used in industries as constructional materials however they are very prone to corrosive degradation especially in aggressive environments and industrial pickling, scaling, descaling and oilwell acidification processes. [1][2][3][4][5] Chloride is well known aggressive species that causes initiation and propagation of the pitting. The 3% NaCl solution is widely used as simulated sea water for steel alloys.…”

Section: Introductionmentioning

confidence: 99%

Designing of phosphorous based highly functional dendrimeric macromolecular resin as an effective coating material for carbon steel in NaCl: Computational and experimental studies

Dagdag

Harfi

Gana

et al. 2020

J of Applied Polymer Sci

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Objective of this study is to develop a highly effective and durable phosphorus based epoxy resin as anticorrosive coating material for carbon steel in 3% NaCl medium. The hexaglycidyl N,N′,N″‐tris (4,4′‐ethylene dianiline) phosphoramide (HGTEDPA) was characterized using spectral methods. The anticorrosive formulation (HGTEDPA‐MDA) was synthesized using HGTEDPA curing with 4,4′‐methylenedianiline (MDA). The formulation (HGTEDPA‐MDA) coated steel specimens were exposed to UV radiation for a specific durable (189 days) and durability of the formulation was tested along with its inhibition effectiveness. The anticorrosive property of the formulation was evaluated using electrochemical (electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP)) methods. Results showed that HGTEDPA‐MDA coating improved the corrosion resistance value even after exposing 180 days to the UV radiation. PDP study suggested that HGTEDPA‐MDA before and after UV radiations acted as mainly anodic and cathodic type of inhibitor, respectively. The EIS and PDP results were corroborated with density functional theory (DFT) and molecular dynamic simulations (MDS) methods and a reasonable good agreement was observed. DFT study revealed that HGTEDPA‐MDA interacts with the metallic surface using donor–acceptor interactions. MDS study revealed that HGTEDPA‐MDA spontaneously interacts with steel surface and adsorb using horizontal orientation.

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“…The corrosion protection performance exhibited by these organic compounds depends on the heteroatom present and usually decreases in the following order: O > N > S > P [11,12], but one has to be careful with such generalizations and take into consideration the functional group and steric factors. A vast number of molecules such as plant extracts, drugs, and synthetic organic molecules have been demonstrated to have good copper corrosion inhibition properties [13][14][15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Corrosion study of copper in aqueous sulfuric acid solution in the presence of (2E,5E)-2,5-dibenzylidenecyclopentanone and (2E,5E)-bis[(4-dimethylamino)benzylidene]cyclopentanone: Experimental and theoretical study

et al. 2020

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The corrosion behavior of copper in 0.1 M aqueous sulfuric acid medium has been studied using potentiodynamic polarization measurements, quantum chemical calculations, and molecular dynamic simulations in the presence and absence of (2E,5E)-2,5-dibenzylidenecyclopentanone (M1) and (2E,5E)-bis[(4-dimethylamino)benzylidene]cyclopentanone (M2). The compounds were freshly prepared in high yields via the Claisen–Schmidt reaction between the cyclopentanone and the corresponding aryl aldehyde. The results from the potentiodynamic measurements imply that M1 and M2 act as mixed inhibitors due to their adsorption on the copper surface. The more pronounced corrosion inhibition performance of the M2 molecule in comparison to M1 was related to the fact that this molecule contains two basic nitrogen atoms (in 4-dimethylamino group).

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New Epoxy sugar based glucose derivatives as eco friendly corrosion inhibitors for the carbon steel in 1.0 M HCl: Experimental and theoretical investigations

Cited by 127 publications

References 37 publications

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

Designing of phosphorous based highly functional dendrimeric macromolecular resin as an effective coating material for carbon steel in NaCl: Computational and experimental studies

Corrosion study of copper in aqueous sulfuric acid solution in the presence of (2E,5E)-2,5-dibenzylidenecyclopentanone and (2E,5E)-bis[(4-dimethylamino)benzylidene]cyclopentanone: Experimental and theoretical study

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