Laying the experimental foundation for corrosion inhibitor discovery through machine learning

Creating durable, eco-friendly coatings for long-term corrosion protection requires innovative strategies to streamline design and development processes, conserve resources, and decrease maintenance costs. In this pursuit, machine learning emerges as a promising catalyst, despite the challenges presented by the scarcity of high-quality datasets in the field of corrosion inhibition research. To address this obstacle, we have created an extensive electrochemical library of around 80 inhibitor candidates. The electrochemical behaviour of inhibitor-exposed AA2024-T3 substrates was captured using linear polarisation resistance, electrochemical impedance spectroscopy, and potentiodynamic polarisation techniques at different exposure times to obtain the most comprehensive electrochemical picture of the corrosion inhibition over a 24-h period. The experimental results yield target parameters and additional input features that can be combined with computational descriptors to develop quantitative structure-property relationship (QSPR) models augmented by mechanistic input features.

Can Özkan, Lisa Sahlmann, Christian Feiler, Mikhail Zheludkevich, Sviatlana Lamaka, Parth Sewlikar, Agnieszka Kooijman, Peyman Taheri, Arjan Mol