Division Structure Analysis is currently seeking a student (f/m/d) for the project "Automating multi-component molecular material discovery"
Crystalline phases which comprise more than one type of molecule offer a route to tune both the chemical and physical properties of a material. This includes material mechanical properties (e.g. elasticity, tabletability), solubility (e.g. for pharmaceuticals), opto-electronic properties (e.g. as sensors or displays), and chemical reactivity (e.g. the sensitivity of explosives to shock). Despite their importance, the discovery of new multi-component forms remains driven by simplistic models and is often serendipitous.
The goal of this project is to explore the multi-component phase space of a model energetic molecule using an automated discovery and synthesis platform (“the chemputer”) recently developed at BAM. Exploration will be driven through a design-of-experiments (DOE) statistical approach. This will include variation in solvent composition, molecular properties, conformer stoichiometry, and temperature on the ability of generate new multi-component solid phases. Screening will be performed via combination of spectroscopy and X-ray diffraction. Opportunities to interface experimental findings with ab initio atomistic simulations (e.g. Density Functional Theory, DFT) will be possible.
The “chemputer”
Quelle: BAM, Structure Analysis Division
Project duration: to be agreed, typically 2-6 months depending if it is a BSc or MSc, but can be extended
Requirements
- Studies in subject-related experimental Natural Sciences e.g. Chemistry, Materials Science, Physics, Geosciences/Minearology etc.
- At least basic Python skills are essential. Intermediate or Advanced Python is preferred;
- Proficiency in English is NOT required.
Contact
CV and a letter of motivation to tomasz.stawski@bam.de; Either in DE or EN.
Dr. Tomasz Stawski
Division Structure Analysis
Phone: +49 330 8104 3395
Email: tomasz.stawski@bam.de