Smart

---

Intelligent development of corrosion inhibitors of steel by CO₂ from experimental tests and methods of “Materials Informatics”.

---

Sponsor:
Finep

Period of execution
2022- Current

Project presentation:
CO₂-induced corrosion of the steel cladding (sweet corrosion) is responsible for profound changes in the matrix of structural materials, in such a way as to compromise the integrity of projects and increase expenditure on capital goods (CAPEX) and operating goods (OPEX) of these investments, due to the need to use materials that are more resistant to corrosion. In this context, the use of corrosion inhibitors can reduce the degradation kinetics and reduce the costs of implementing processes with the presence of CO₂, by making the use of conventional steels viable and avoiding the use of additional processes for the purification of gases.
The development of new corrosion inhibitors for CO₂-rich media is an expanding area, but new technological solutions are advancing at a modest pace. In this context, computational methods of materials informatics (“Materials Informatics”) can significantly contribute to the development of new classes of corrosion inhibitors. However, the computational approach, in order to prove useful, must be backed by extensive experimental study, so that empirical and computational data effectively support the development of predictive models. From this joint approach, it is possible to reconcile knowledge and practical limitations, typical of experimentation, with scientific and mechanistic abstraction, characteristic of in silico methods, in order to maximize understanding of the studied system.
Based on the development of “Materials Informatics” models, capable of guiding the synthesis of new molecular targets (target-specific synthesis) with high capacity to inhibit corrosion by CO₂ and low toxicity, this project aims to enable the accelerated and intelligent use of new steel corrosion inhibitors against CO₂. To do so, a combined approach of computational and experimental methods will be used, and the foundations will be established for the digital transformation of knowledge about corrosion inhibitors for CO₂-rich media.