CORDATA: an open data management web application to select corrosion inhibitors

Galvão, Tiago L. P.; Ferreira, Inês; Kuznetsova, Alena; Novell-Leruth, Gerard; Ci, Song; Feiler, Christian; Lamaka, Sviatlana V.; Rocha, Cláudia Quintino da; Maia, Frederico; Zheludkevich, Mikhail L.; Gomes, José R. B.; Tedim, João

doi:10.1038/s41529-022-00259-9

Cited by 16 publications

(12 citation statements)

References 26 publications

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“…Additionally, the quickly growing amount of corrosion inhibition efficiency values, acquired by a large variety of methods, for different substrates (Al-, Zn-, Cu-alloys and steels along with Mg), with different experimental conditions and testing times, calls for efficient ways to organize them and possibly find the most efficient “universal” corrosion inhibitors with a broad window of conditions where such inhibitors remain highly efficient. Galvão et al [ 174 ] have established an online database of corrosion inhibitors, which are freely available for contributors datacor.shinyapps.io/cordata/; accessed on 8 May 2021. It enables a better overview, centralized access, and simultaneous yet independent methods of data processing, possibly yielding valuable general trends.…”

Section: Organic Inhibitorsmentioning

confidence: 99%

Chromate-Free Corrosion Protection Strategies for Magnesium Alloys—A Review: Part III—Corrosion Inhibitors and Combining Them with Other Protection Strategies

et al. 2022

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Owing to the unique active corrosion protection characteristic of hexavalent chromium-based systems, they have been projected to be highly effective solutions against the corrosion of many engineering metals. However, hexavalent chromium, rendered a highly toxic and carcinogenic substance, is being phased out of industrial applications. Thus, over the past few years, extensive and concerted efforts have been made to develop environmentally friendly alternative technologies with comparable or better corrosion protection performance to that of hexavalent chromium-based technologies. The introduction of corrosion inhibitors to a coating system on magnesium surface is a cost-effective approach not only for improving the overall corrosion protection performance, but also for imparting active inhibition during the service life of the magnesium part. Therefore, in an attempt to resemble the unique active corrosion protection characteristic of the hexavalent chromium-based systems, the incorporation of inhibitors to barrier coatings on magnesium alloys has been extensively investigated. In Part III of the Review, several types of corrosion inhibitors for magnesium and its alloys are reviewed. A discussion of the state-of-the-art inhibitor systems, such as iron-binding inhibitors and inhibitor mixtures, is presented, and perspective directions of research are outlined, including in silico or computational screening of corrosion inhibitors. Finally, the combination of corrosion inhibitors with other corrosion protection strategies is reviewed. Several reported highly protective coatings with active inhibition capabilities stemming from the on-demand activation of incorporated inhibitors can be considered a promising replacement for hexavalent chromium-based technologies, as long as their deployment is adequately addressed.

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Section: Organic Inhibitorsmentioning

confidence: 99%

Chromate-Free Corrosion Protection Strategies for Magnesium Alloys—A Review: Part III—Corrosion Inhibitors and Combining Them with Other Protection Strategies

et al. 2022

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“…One key aspect for the application of LDH as nanostructured coating additives for corrosion protection is the choice of the inhibitor to be intercalated. To facilitate this selection, an open cloud database to search for corrosion inhibitors, their respective inhibition efficiencies and measurement conditions was also built (Galvão et al, 2022), and a machine learning approach to evaluate new inhibitors is being developed (Galvão et al, 2020a). One particularly efficient inhibitor is 2-mercaptobenzothiazole (MBT), which was previously studied regarding its tautomeric, acid-base and ion-pair formation equilibrium in aqueous solution (Galvão et al, 2016a), as well as its ability to adsorb onto aluminum surfaces (Galvão et al, 2018).…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO

et al. 2022

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This work describes the main advances carried out in the field of corrosion protection using layered double hydroxides (LDH), both as additive/pigment-based systems in organic coatings and as conversion films/pre-treatments. In the context of the research topic “Celebrating 20 years of CICECO”, the main works reported herein are based on SECOP’s group (CICECO) main advances over the years. More specifically, this review describes structure and properties of LDH, delving into the corrosion field with description of pioneering works, use of LDH as additives to organic coatings, conversion layers, application in reinforced concrete and corrosion detection, and environmental impact of these materials. Moreover, the use of computational tools for the design of LDH materials and understanding of ion-exchange reactions is also presented. The review ends with a critical analysis of the field and future perspectives on the use of LDH for corrosion protection. From the work carried out LDH seem very tenable, versatile, and advantageous for corrosion protection applications, although several obstacles will have to be overcome before their use become commonplace.

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“…[ 184 ] Recently, an open data management web application to select corrosion inhibitors was developed. [ 185 ] The large and growing amount of corrosion inhibition efficiencies in literature required an efficient way to organize, access and compare the data. Nearly five thousand corrosion inhibition efficiencies and almost four hundred compounds have already been added to the database.…”

Section: Computational Studies Of Materialsmentioning

confidence: 99%

Multiscale Computational Approaches toward the Understanding of Materials

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Galvão

Gomes

et al. 2022

Advcd Theory and Sims

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Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand materials and tools at different length and time scales is presented. The techniques employed range from quantum mechanical approaches based on the density functional theory to classical atomistic and coarse-grained force field methods, targeting molecular systems composed of a few to several million atoms at different levels of detail. These new tools and molecular models are presented to the computational materials science community so they can be used in more realistic molecular modelling studies of the properties of materials and their dependence on subtle modifications of their structures. The review concludes by presenting a selection of recent computational case-studies oriented toward the understanding of the synthesis of materials, the interpretation of unexpected experimental results, the prediction of material properties, and the materials selection based on their characteristics for applications in areas such as gas adsorption/separation, corrosion protection, and catalysis.

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CORDATA: an open data management web application to select corrosion inhibitors

Cited by 16 publications

References 26 publications

Chromate-Free Corrosion Protection Strategies for Magnesium Alloys—A Review: Part III—Corrosion Inhibitors and Combining Them with Other Protection Strategies

Chromate-Free Corrosion Protection Strategies for Magnesium Alloys—A Review: Part III—Corrosion Inhibitors and Combining Them with Other Protection Strategies

Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO

Multiscale Computational Approaches toward the Understanding of Materials

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