Atomistic simulation of corrosion protection of Al2Cu aluminum alloy by 8-hydroxyquinoline

You, Jingbi; Liu, Ziyu

doi:10.1016/j.apsusc.2020.148315

Cited by 14 publications

(3 citation statements)

References 52 publications

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“…Moreover, all species showed a strong adsorption on the Al(111) surface, driven by O and N atoms present in the native form, in addition to the O atoms of the SO 3 − group. Recently, You and Liu 43 performed a density functional theory based molecular dynamic (DFT-MD) simulations to investigate the interaction mechanism of 8-HQ molecules on the Al 2 Cu alloy surface and also to address the molecular mechanism oxidation of pristine and 8-HQ coated alloy surfaces. The authors showed that under ambient conditions, O 2 molecules interact strongly with Al sites on the pristine surface alloy and this interaction is strengthened by the presence of Cu.…”

Section: Introductionmentioning

confidence: 99%

Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

Chiter

Costa

Pébère

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

Chiter

Costa

Pébère

et al. 2023

Phys. Chem. Chem. Phys.

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“…MD simulations can offer nanoscale perspectives for disclosing the interaction of aggressive species with aluminum and the movements of simulated atoms by constructing representative models with the correct forcefield [ 94 , 95 , 96 ]. This molecular-scale information helps characterize the corrosion behaviors of aluminum alloy and yields the molecular mechanisms of the corrosion [ 97 ].…”

Section: Future Outlookmentioning

confidence: 99%

Deterioration Mechanisms and Advanced Inspection Technologies of Aluminum Windows

2022

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Aluminum windows are crucial components of building envelopes since they connect the indoor space to the external environment. Various external causes degrade or harm the functioning of aluminum windows. In this regard, inspecting the performance of aluminum windows is a necessary task to keep buildings healthy. This review illustrates the deterioration mechanisms of aluminum windows under various environmental conditions with an intention to provide comprehensive information for developing damage protection and inspection technologies. The illustrations reveal that moisture and chloride ions have the most detrimental effect on deteriorating aluminum windows in the long run, while mechanical loads can damage aluminum windows in a sudden manner. In addition, multiple advanced inspection techniques potential to benefit assessing aluminum window health state are discussed in order to help tackle the efficiency problem of traditional visual inspection. The comparison among those techniques demonstrates that infrared thermography can help acquire a preliminary defect profile of inspected windows, whereas ultrasonic phased arrays technology demonstrates a high level of competency in analyzing comprehensive defect information. This review also discusses the challenges in the scarcity of nanoscale corrosion information for insightful understandings of aluminum window corrosion and reliable window inspection tools for lifespan prediction. In this regard, molecular dynamics simulation and artificial intelligence technology are recommended as promising tools for better revealing the deterioration mechanisms and advancing inspection techniques, respectively, for future directions. It is envisioned that this paper will help upgrade the aluminum window inspection scheme and contribute to driving the construction of intelligent and safe cities.

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“…There is local electron transfer from the substrate to the adsorbent, and the work function decreases due to the redistribution of electron density caused by molecular adsorption. You et al [27] utilized a DFT-based molecular dynamic simulation to explore the protective influence of 8HQ on an Al 2 Cu alloy, and confirmed the chemical bond between N and Al atoms was formed, resulting in a reduced corrosion rate. However, the theoretical study of 8HQ adsorption on a magnesium alloy surface remains to be discussed [10], and there is a lack of theoretical simulation to elucidate the 8HQ-Mg interaction.…”

Section: Introductionmentioning

confidence: 99%

Insight into Anti-Corrosion Behavior and Mechanism of 8-Hydroxyquinoline Inhibitor on AZ91D Alloy in Different Concentrations of Sodium Chloride Solution

Wang,

et al. 2023

Coatings

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The inhibition behavior of the promising eco-friendly inhibitor 8-hydroxyquinoline (8HQ) in two concentrations of sodium chloride solution was studied by hydrogen evolution, scanning electron microscope (SEM), three-dimensional morphology, electrochemical testing, and computational calculations. The results indicated that the 8HQ inhibitor showed satisfactory inhibition effect due to its fast, excellent adsorption capacity and self-healing ability. The corrosion inhibition effect is related to the concentration of the inhibitor. There was a competitive adsorption relationship between 8HQ and [Cl−], and the adsorption morphology was obviously affected by the concentration of [Cl−]. At the lower concentration of NaCl solution, the adsorption of 8HQ was more orderly, faster, and the adsorption amount was larger, which led to the formation of a denser protective layer. Density functional theory (DFT) results showed that the most stable adsorption configuration of 8HQ was NO-Top. N and O atoms are the active sites, and there is a strong coupling between them and Mg atoms, which is consistent with the experimental results.

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Atomistic simulation of corrosion protection of Al2Cu aluminum alloy by 8-hydroxyquinoline

Cited by 14 publications

References 52 publications

Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

Deterioration Mechanisms and Advanced Inspection Technologies of Aluminum Windows

Insight into Anti-Corrosion Behavior and Mechanism of 8-Hydroxyquinoline Inhibitor on AZ91D Alloy in Different Concentrations of Sodium Chloride Solution

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