Division Structure Analysis is currently seeking a student (w/m/d) for a master thesis theoretical/physical chemistry
Energetic materials (explosives, propellants, and pyrotechnics; EMs) are an important class of functional material with both civilian and defense applications. For example, EMs play a central role in construction and mining, and are used in every-day life as fireworks and Christmas crackers. EMs are characterized by the rapid release of large quantities of energy in response to external perturbation. Understanding what perturbations lead to release of this energy is paramount to the successful and safe use of EMs. Despite decades of research, there remains very little understood regarding how EMs initiate thus rendering a priori and in silico design of EMs largely impossible.
Description
Following from our recent success in developing ab initio models for EM reactivity based on vibrational energy transfer mechanisms,1-3 this project will seek to extend this model towards a more diverse set of molecular explosives. This project will combine ab initio modeling techniques of both crystalline solids and molecules to identify critical design features which dictate EM reactivity. The project will be conducted in close collaboration with partners at the University of Edinburgh, UK. The MSc candidate should have interest in quantum chemical simulation of materials and molecules and possess knowledge of programming in python.
Contact
Dr Adam Michalchuk
Division Structural Analysis
email: adam.michalchuk@bam.de
References
[1] Michalchuk et al. J. Mater. Chem. A, 2019,7, 19539-19553
[2] Michalchuk et al. J. Chem. Phys. 154, 064105 (2021)
[3] Michalchuk et al. Phys. Chem. Chem. Phys., 2018 ,20, 29061-29069