Research Training Group 2154 - Materials for Brain

RTG Online Colloquium talk by Dr. Christian Feiler: Exploring Chemical Space using Computational Techniques

Institute of Materials Research, Magnesium Innovation Centre MagIC, Corrosion and Surface Technology, Helmholtz-Zentrum Geesthacht

Dec 17, 2020 from 05:00 PM to 06:00 PM

Online

Link to the video-meeting
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Christian FeilerAs the lightest structural engineering metal, magnesium (Mg) is a promising base material for advanced technologies in a large variety of applications ranging from automotive and aerospace components as well as bioresorbable medical implants to battery applications where Mg is employed as anode material. Howev-er, a prerequisite to unlock the full potential of Mg–based materials is gaining control over the corrosion rate. Consequently, bespoke additives must be identified for each application for an optimal performance. Corro-sion prevention is essential in transport applications to avoid material failure. Implants require a degradation rate that is tailored to a specific injury whereas constant dissolution of the material is required to boost the efficiency of Mg-air primary batteries. Furthermore, the search for benign and efficient corrosion inhibitors has become critical due to the imminent ban of highly effective but toxic chromates. The vast number of small molecules with potentially useful dissolution modulating properties (inhibitors or accelerators) renders conventional experimental discovery methods too time- and resource-consuming. Consequently, computer-assisted selection prior to experimental investigations of the most promising candidates is of great benefit in the search for efficient corrosion modulating additives for Mg-based materials.
The talk outlines our recent activities in the development of quantitative structure-property relationship mod-els employing multiple machine learning strategies to predict the performance of untested dissolution modu-lators for Mg. Furthermore, an approach based on density functional theory calculations to tailor the dissolu-tion modulating effect of already tested chemicals is presented.

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