26–28 Apr 2022
Europe/Berlin timezone
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Exploring Chemical Space Using Computational Techniques

Not scheduled
2h
CFEL

CFEL

Poster CCU (Computational Core Unit) Poster session with buffet

Speaker

Tim Wuerger (Helmholtz-Zentrum Hereon)

Description

Small organic molecules that modulate the degradation behavior of magnesium (Mg) constitute benign and useful materials to modify the service environment of light metal materials for specific applications. Particularly Mg—as the lightest structural engineering metal—is promising for advanced technologies that will tackle climate change through improved battery technologies and advanced transport applications. Furthermore, it can be employed as base material for bioresorbable medical implants. Due to high abundance, relatively low cost, and versatility, Mg and Mg-based alloys are being increasingly employed for these and other industrial applications. However, due to its comparably high chemical reactivity, many target applications also require domain-specific tailoring of the degradation properties of Mg. The vast chemical space of potentially effective compounds can be explored by machine learning-based quantitative structure-activity relationship (QSAR) models, accelerating the discovery of potent dissolution modulators—agents that decrease or increase the corrosion rate of the material. We use structural molecular similarities derived from the Smooth Overlap of Atomic Positions (SOAP) in a kernel ridge regression model to predict the experimental performance of a large number of potential Mg dissolution modulators. The robustness of our data-driven model is confirmed by blind validation of the dissolution modulating performance of 10 untested compounds. Finally, a workflow is presented that facilitates the automated discovery of chemicals with desired dissolution modulating properties from a commercial database, allowing for an active design of experiments.

Primary author

Tim Wuerger (Helmholtz-Zentrum Hereon)

Co-authors

Dr Di Mei (Helmholtz-Zentrum Hereon) Bahram Vaghefinazari (Helmholtz-Zentrum Hereon) Prof. David A. Winkler (La Trobe Institute for Molecular Science) Dr Sviatlana V. Lamaka (Helmholtz-Zentrum Hereon) Prof. Mikhail L. Zheludkevich (Helmholtz-Zentrum Hereon) Prof. Robert H. Meißner (Hamburg University of Technology) Dr Christian Feiler (Helmholtz-Zentrum Hereon)

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