Molecular dynamics simulation of inhibition mechanism of 3,5-dibromo salicylaldehyde Schiff’s base

Xie, Shuai; Liu, Zheng; Han, Guo‐Cheng; Li, Wei; Liu, Jin; Chen, Zhencheng

doi:10.1016/j.comptc.2015.04.003

Cited by 151 publications

(29 citation statements)

References 31 publications

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“…Particularly, the typical bond lengths of physisorption are greater than 3.5 Å, much longer than chemical interaction types, which fall in the range of 1–3.5 Å. 46…”

Section: Results and Discussionmentioning

confidence: 97%

Microwave-Induced Synthesis of Chitosan Schiff Bases and Their Application as Novel and Green Corrosion Inhibitors: Experimental and Theoretical Approach

et al. 2018

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Environmentally friendly three chitosan Schiff bases (CSBs) were first time synthesized under microwave irradiation by the reaction of chitosan and aldehydes [benzaldehyde (CSB-1), 4-(dimethylamino)benzaldehyde (CSB-2), and 4-hydroxy-3-methoxybenzaldehyde (CSB-3)] and characterized by IR and NMR spectroscopy. The corrosion inhibition performance of the synthesized inhibitors was studied by the electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). The results show that all the Schiff bases (CSBs) act as effective corrosion inhibitors for mild steel in 1 M HCl solution. Among the synthesized Schiff bases, CSB-3 exhibited the maximum inhibition efficiency of 90.65% at a very low concentration of 50 ppm. The EIS results showed that the CSBs inhibit corrosion by the adsorption mechanism. The PDP results show that all the three Schiff bases are mixed-type inhibitors. The formation of inhibitor films on the mild steel surface was supported by scanning electron microscopy/energy dispersive X-ray analysis and Fourier-transform infrared spectroscopy methods. The adsorption of CSBs on the mild steel surface obeys the Langmuir adsorption isotherm. The theoretical studies via density functional theory and molecular dynamics simulation corroborated the experimental results.

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“…Particularly, the typical bond lengths of physisorption are greater than 3.5 Å, much longer than chemical interaction types, which fall in the range of 1–3.5 Å. 46…”

Section: Results and Discussionmentioning

confidence: 97%

Microwave-Induced Synthesis of Chitosan Schiff Bases and Their Application as Novel and Green Corrosion Inhibitors: Experimental and Theoretical Approach

et al. 2018

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“…Whether the interactions of an inhibitor with iron atoms are meaningful can be judged by comparison of the first prominent peaks in the RDF curves. If the peak occurs at 1 Å ~ 3.5 Å, it is an indication of a small bond length, which correlates to chemisorption, while the physical interactions are associated with the peaks longer than 3.5 Å [69]. Figure 8 shows the RDF results of neutral and protonated forms.…”

Section: Resultsmentioning

confidence: 99%

Effect of Electron Donating Functional Groups on Corrosion Inhibition of J55 Steel in a Sweet Corrosive Environment: Experimental, Density Functional Theory, and Molecular Dynamic Simulation

et al. 2018

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Benzimidazole derivatives were synthesized, characterized, and tested as a corrosion inhibitor for J55 steel in a 3.5 wt % NaCl solution saturated with carbon dioxide. The experimental results revealed that inhibitors are effective for steel protection, with an inhibition efficiency of 94% in the presence of 400 mg/L of inhibitor. The adsorption of the benzimidazole derivatives on J55 steel was found to obey Langmuir’s adsorption isotherm. The addition of inhibitors decreases the cathodic as well anodic current densities and significantly strengthens impedance parameters. X-ray photoelectron spectroscopy (XPS) was used for steel surface characterization. Density functional theory (DFT) and molecular dynamic simulation (MD) were applied for theoretical studies.

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“…The most stable configuration of adsorbate/Fe (111) surface system was obtained in both phases vacuum and solution using the adsorption locator module of MC simulation. In fact, different energies were calculated such as the adsorption energy (Eads) 42 , the rigid adsorption energy (ERads) 42 , the deformation energy (EDef) 42 and the compulsory energy to exclude inhibitor from the iron surface (dEads/dNi) 42 ( Table 11). A bright idea about the most stable adsorption configuration and Radial distribution function RDF (or pair correlation function g(r)) in a vacuum and in solution are shown in Figure 12.…”

Section: Theoretical Study Of Reactivity and Adsorption Behaviorsmentioning

confidence: 99%

Effect of Santolina pectinata (Lag.) Essential Oil to protect against the corrosion of Mild steel in 1.0 M HCl: Experimental and quantum chemical studies

Manssouri¹,

Laghchimi²,

Ansari³

et al. 2020

Mediterr.J.Chem.,

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The essential oil of Santolina pectinata aerial parts (SP oil) was extracted by hydrodistillation and analyzed by Gas Chromatography (GC) and Gas Chromatography-Mass Spectrometry (GC/MS). 34 components were identified, accounting 59.4% of the total oil, which (Z)-heptadeca-10,16-dien-7-one (ZHD) was the major component with 28 % of the oil. The protective effect of this oil on the corrosion of mild steel (MS) in 1M HCl solution was tested by the measurements of Weight loss (WL), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS). From WL measurements, the inhibiting effect was raised with the increasing of both concentration inhibitor and temperature. PDP curves led to a mixed-type inhibitor. The charge transfer process mainly controls the results of EIS measurements. The SP oil adsorption not only was discovered to obey Langmuir isotherm but showed a chemical interaction as well. The computational methods such as density functional theory (DFT), Monte Carlo (MC) and radial distribution function (RDF) simulations were also performed to analyze the possible contribution of (Z)-heptadeca-10,16-dien-7-one (ZHD) to the corrosion prevention effect of global oil.

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Molecular dynamics simulation of inhibition mechanism of 3,5-dibromo salicylaldehyde Schiff’s base

Cited by 151 publications

References 31 publications

Microwave-Induced Synthesis of Chitosan Schiff Bases and Their Application as Novel and Green Corrosion Inhibitors: Experimental and Theoretical Approach

Microwave-Induced Synthesis of Chitosan Schiff Bases and Their Application as Novel and Green Corrosion Inhibitors: Experimental and Theoretical Approach

Effect of Electron Donating Functional Groups on Corrosion Inhibition of J55 Steel in a Sweet Corrosive Environment: Experimental, Density Functional Theory, and Molecular Dynamic Simulation

Effect of Santolina pectinata (Lag.) Essential Oil to protect against the corrosion of Mild steel in 1.0 M HCl: Experimental and quantum chemical studies

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