Atom level insight into corrosion behavior of modified aluminum in chloride solution: Reactive atomistic simulations vs experiment
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Corrosion Behavior and Inhibition · Anodic Oxide Films and Nanostructures · Ion-surface interactions and analysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (70)
Show source-provided references
1. The thickness of native oxides on aluminum alloys and single crystals10.1016/j.apsusc.2015.05.043 ↗
2. Structure of thin aluminium-oxide films determined from valence band spectra measured using XPS10.1016/S0039-6028(01)01591-6 ↗
3. Pitting corrosion of aluminum10.1016/S0010-938X(99)00012-8 ↗
4. Insight into the pitting corrosion behavior of aluminum alloys10.1016/0010-938X(92)90130-U ↗
5. The effect of oxide chemistry on the passivity of aluminium surfaces10.1016/0010-938X(94)00127-R ↗
6. Anodization of Al(100), Al(111) and Al Alloy 6063 studied in situ with X-ray reflectivity and electrochemical impedance spectroscopy10.1016/j.jelechem.2017.07.010 ↗
7. Porous anodic alumina formed by anodization of aluminum alloy (AA1050) and high purity aluminum10.1016/j.electacta.2009.12.054 ↗
8. Organic corrosion inhibitors for aluminum and its alloys in chloride and alkaline solutions: a review10.1016/j.arabjc.2016.08.009 ↗
9. Inhibitors for aluminium corrosion in aqueous media10.1515/CORRREV.1997.15.3-4.315 ↗
10. Eco-Friendly Corrosion Inhibitors Principles, Designing and Applications
11. Chemistry of the interaction between azole type corrosion inhibitor molecules and metal surfaces10.1016/j.matchemphys.2012.09.030 ↗
12. Kokalj · 2018
13. Molecular structure aspects and molecular reactivity of some triazole derivatives for corrosion inhibition of aluminum in 1 M HCl solution10.1016/j.molstruc.2021.130292 ↗
14. Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches10.1039/C6RA14548E ↗
15. 2-Mercaptobenzimidazole films formed at ultra-low pressure on copper: adsorption, thermal stability and corrosion inhibition performance10.1016/j.apsusc.2020.146814 ↗
16. H.M. Al-Tass, Corrosion inhibition of aluminum in hydrochloric acid by pyrazinamide derivatives10.1016/j.molliq.2016.09.006 ↗
17. Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies of methionine and valine as corrosion inhibitors on carbon steel in phase change materials (PCMs) solution10.1016/j.molliq.2018.09.081 ↗
18. Electrochemical and molecular dynamics simulation studies on the corrosion inhibition of aluminum in molar hydrochloric acid using some imidazole derivatives10.1007/s10800-009-9951-x ↗
19. Some benzotriazole derivatives as corrosion inhibitors for copper in acidic medium: experimental and quantum chemical molecular dynamics approach10.1016/j.matchemphys.2009.05.043 ↗
20. Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by triazoles10.1016/j.electacta.2007.12.030 ↗
21. Functionalization effect on the corrosion inhibition of novel eco-friendly compounds based on 8-hydroxyquinoline derivatives: experimental, theoretical and surface treatment10.1016/j.cplett.2021.138700 ↗
22. Comparison of the synergistic effects of inhibitor mixtures tailored for enhanced corrosion protection of bare and coated AA2024-T310.1016/j.surfcoat.2015.10.075 ↗
23. Triazole and thiazole derivatives as corrosion inhibitors for AA2024 aluminium alloy10.1016/j.corsci.2005.05.040 ↗
24. Stability of benzotriazole-based films against AA2024 aluminium alloy corrosion process in neutral chloride electrolyte10.1016/j.jallcom.2017.11.346 ↗
25. High effective organic corrosion inhibitors for 2024 aluminium alloy10.1016/j.electacta.2007.05.058 ↗
26. 8-hydroxyquinoline as an effective corrosion inhibitor for 7075 aluminium alloy in 3.5% NaCl solution10.1016/S1452-3981(23)08190-7 ↗
27. Analysis of the Inhibitive Effect of BTAH on Localized Corrosion of Al 2024 from Electrochemical Noise Measurements
28. C. Denhghanian, Adsorption behavior of 1H-benzotriazole corrosion inhibitor on aluminum alloy 1050, mild steel and copper in artificial seawater10.1016/j.jece.2018.02.015 ↗
29. DFT study of n-alkyl carboxylic acids on oxidized aluminum surfaces: from standalone molecules to self-assembled-monolayers10.1016/j.apsusc.2020.146156 ↗
30. DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition10.1016/j.apsusc.2020.147802 ↗
31. Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces10.1039/D2CP04626A ↗
32. Is the analysis of molecular electronic structure of corrosion inhibitors sufficient to predict the trend of their inhibition performance10.1016/j.electacta.2010.09.065 ↗
33. Vapor phase assembly of benzotriazole and octadecylamine complex films on aluminum alloy surface10.1007/s11998-020-00405-5 ↗
34. Protection of copper against corrosion in simulated urban rain by the combined action of benzotriazole, 2-mercaptobenzimidazole and stearic acid10.1016/j.corsci.2015.05.023 ↗
35. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
36. Structure and behavior of oxide-coated aluminum in contact with acidic and alkaline aqueous solutions – a reactive molecular dynamics simulation study10.1021/acs.jpcc.2c06617 ↗
37. Electronegativity equalization method for the calculation of atomic charges in molecules10.1021/ja00275a013 ↗
38. The ReaxFF reactive force-field: development, applications and future directions
39. Molecular dynamic simulation of aluminum-water reactions using the ReaxFF reactive force field10.1016/j.ijhydene.2011.02.035 ↗
40. ReaxFF: a reactive force field for hydrocarbons10.1021/jp004368u ↗
41. Grain boundary segregation on Al-10%Mg alloys at hot working temperatures10.1016/S1359-6454(98)00038-X ↗
42. Rational design of nonbonded point charge models for highly charged metal cations with lennard-jones 12-6 potential10.1021/acs.jcim.1c00723 ↗
43. F.O.V. Mackenzie, B.J. Thijsse, Study of Metal/Epoxy Interfaces between Epoxy Precursors and Metal Surfaces Using a Newly Developed Reactive Force Field for Alumina–Amine Adhesion, J. Phys. Chem. C. 119 (119AD) 4796–4804. https://doi.org/https://doi.org/10.1021/jp5105328.10.1021/jp5105328 ↗
44. Computer “Experiments” on classical fluids. I. Thermodynamical properties of lennard-jones molecules10.1103/PhysRev.159.98 ↗
45. Nosé–Hoover chains: The canonical ensemble via continuous dynamics10.1063/1.463940 ↗
46. Atomic-level description of chemical, topological, and surface morphology aspects of oxide film grown on polycrystalline aluminum during thermal oxidation—reactive molecular dynamics simulations10.3390/cryst13091376 ↗
47. Structure identification methods for atomistic simulations of crystalline materials10.1088/0965-0393/20/4/045021 ↗
48. VMD: visual molecular dynamics10.1016/0263-7855(96)00018-5 ↗
49. Topological framework for local structure analysis in condensed matter10.1073/pnas.1505788112 ↗
50. Description of grain boundary structure and topology in nanocrystalline aluminum using Voronoi analysis and order parameter10.1016/j.commatsci.2021.110660 ↗
51. A. Stukowski, Atomic-scale modeling of nanostructured metals and alloys, Ph.D. Dissertation, Technical University of Darmstadt, Darmstadt, Germany, 2010, 2010.
52. C. Rycroft, 〈http://math.lbl.gov/voro++/〉.
53. Effect of glass surface treatments on the deposition of highly transparent reduced graphene oxide films by dropcasting method10.1016/j.colsurfa.2016.03.051 ↗
54. Adsorption and thermal behavior of benzotriazole chemisorbed on γ-Al2O310.1021/la970618v ↗
55. Marvin, version 22.22; ChemAxon Ltd.: Budapest, Hungary, 2022, (n.d.).
56. Chemical and structural characterization of amorphous and crystalline alumina obtained by alternative sol-gel preparation routes10.3390/ma14071761 ↗
57. Probing of 2 dimensional confinement-induced structural transitions in amorphous oxide thin film
58. Structure and disorder in amorphous alumina thin films: Insights from high-resolution solid-state NMR10.1021/jp105306r ↗
59. Atomistic simulations of Al(100) and Al(111) surface oxidation: chemical and topological aspects of the oxide structure10.1021/acs.jpcc.8b06910 ↗
60. Temperature dependency of structure and order evolution in 2D confined oxide films grown on Al substrates using reactive molecular dynamics10.1016/j.vacuum.2021.110243 ↗
61. Molecular dynamics study of structural properties of amorphous Al 2 O 310.1103/PhysRevB.65.104202 ↗
62. Observations of the early stages of the pitting corrosion of aluminum10.1149/1.2085577 ↗
63. Chloride ion interactions with oxide-covered aluminum leading to pitting corrosion: a review10.1149/2.1011409jes ↗
64. Enhanced graphical representation of electrochemical impedance data10.1149/1.2168377 ↗
65. Electrochemical impedance spectroscopy (EIS)of corrosion processes on inhomogeneous surfaces
66. Corrosion performance of plasma electrolytic oxidation grown oxide coating on pure aluminum: effect of borax concentration10.1016/j.jmrt.2020.06.020 ↗
67. Spectrochemical characterization of benzotriazole on copper10.1149/1.1838912 ↗
68. Formability of organic coatings - An electrochemical approach10.1016/j.electacta.2004.03.044 ↗
69. Theoretical study of N-thiazolyl-2-cyanoacetamide derivatives as corrosion inhibitor for aluminum in alkaline environments10.1016/j.comptc.2018.03.026 ↗
70. Modification of copper with self-assembled organic coatings10.1016/j.porgcoat.2007.08.006 ↗