Regensburg 2019 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 63: Modeling and Data Analysis
DY 63.3: Vortrag
Freitag, 5. April 2019, 10:30–10:45, H20
Data Science based Magnesium Corrosion Engineering — Tim Würger1 and •Robert Meißner1,2 — 1MagIC Magnesium Innovation Centre, Institute of Materials Research, Helmholtz Zentrum Geesthacht, Geesthacht, Germany — 2Hamburg University of Technology, Institute of Polymer and Composites, Hamburg, Germany
Magnesium is a material with high potential for a wide range of applications in areas such as transport, energy, and medicine. However, the corrosion properties of magnesium still limit its practical application. It is, therefore, necessary to develop new approaches that can prevent or control corrosion and degradation in order to adapt to the specific needs of the application. One way to accomplish this is to use inhibitor molecules that block or trap corrosive species that would otherwise further promote corrosion. As it is not possible to obtain a detailed atomistic understanding of the inhibition mechanisms for each additive due to the variety of different molecules, other inhibition prediction measures are required. We present a concept combining high throughput calculations with dimensionality reduction algorithms and corrosion experiments. Physical properties, e.g. HOMO/LUMO gaps or corrosion inhibition of inhibitor molecules, are presented next to a two-dimensional sketch map of the molecules based on their molecular similarity. This approach facilitates the search for new molecules with a positive or negative influence on corrosion inhibition efficiency by out-of-sample mapping and could thus contribute significantly to a better understanding of corrosion inhibition mechanisms and control of magnesium/electrolyte interface properties.