Molecular Modeling of Corrosion Inhibitors
Jožef Stefan Institute
Molecular modeling of corrosion inhibitors has gained momentum in the last decade. This webinar will start with a short presentation of various approaches that are being used to model organic corrosion inhibitors on the nanoscale with emphasis on quantum-mechanical DFT methods. Some pitfalls that often appear in the literature will also be illuminated. It has been suggested that molecular modeling of corrosion inhibitors may eventually lead to a more rational design of new superior inhibitors, but physically-sound and predictive descriptors that would be generally applicable are still missing. Among various approaches, machine-learning techniques currently have the largest potential to generate reasonably robust and predictive models for screening new inhibitors, yet their drawback is that they provide limited physical insight. Such insight can be obtained from physics-based modeling of organic molecules at oxide/metal substrates, where the complexity is gradually increased from in vacuo molecule–surface interaction to the description of self-assembled-monolayers at solid/liquid interfaces. It will be shown with a few illustrative examples, how the so obtained knowledge, in symbiosis with surface-science and electrochemical experiments, can be used to start tackling the issue of why some organic molecules have the ability to remarkably slow down the corrosion of metals.