Sixth CorroZoom Webinar – Anton Kokalj
Sixth CorroZoom Webinar – Anton Kokalj
9 June 2021 at 0800 US Eastern
Molecular Modeling of Corrosion Inhibitors
Anton Kokalj
Department of Physical and Organic Chemistry
Jožef Stefan Institute
Ljubljana, Slovenia
Abstract
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.
Biography
Anton Kokalj is a scientific adviser at the Jožef Stefan Institute and a professor at the Jožef Stefan Postgraduate School (Slovenia). He received a PhD in chemistry from the University of Ljubljana (Slovenia) and carried out postdoctoral research at the International School for Advanced Studies in Trieste (Italy). He is active in the field of computational chemistry and materials science with expertise in modeling physico-chemical processes at surfaces that are relevant for corrosion and heterogeneous catalysis. He also explored other chemical systems, such as battery materials and inorganic molecular crystals. Furthermore, he is active in the field of scientific programming and software development. He has developed the XCrySDen package, an open-source crystalline- and molecular-structure visualization program and the PWTK scripting interface to Quantum-ESPRESSO package.