First principles structure and property prediction of energetic materials Joseph Arnold 1, Graeme Day 1 , Imogen L. Christopher 2 , Carole A. Morrison 2 1 University of Southampton, UK, 2 University of Edinburgh, UK Energetic materials are extremely dangerous, but their many industrial and military applications necessitate their constant research and development. Crystal structure prediction (CSP) is a rapidly developing area of research which aids the characterisation and discovery of materials. Our research presents a computational CSP workflow which can produce a range of realistic crystal structures starting only from the molecular structure of an energetic material without any need to synthesise these hazardous materials. This workflow relies on solid state DFT re-optimisation of structures and is found to be generally successful at predicting and ranking the observed crystal structures of energetic materials. An analysis of the possible electrostatic models and force field interaction models used within the CSP has been carried out, to demonstrate that our workflow is relatively insensitive to the precise details of the interaction model. Combining impact sensitivity prediction with CSP provides the basis of a computational workflow for assessing the performance of new energetic molecules in advance of synthesis and for evaluating the impact of polymorphism on impact sensitivity. References 1. Avila, A. G. N.; Deschê nes-Simard, B.; Arnold, J. E.; Morency, M.; Chartrand, D.; Maris, T.; Berger, G.; Day, G. M.; Hanessian, S.; Wuest, J. D. Surprising Chemistry of 6-Azidotetrazolo[5,1-a]- phthalazine: What a Purported Natural Product Reveals about the Polymorphism of Explosives. J. Org. Chem. 2022, 87, 6680−6694. 2. Day, G. M.; Cooper, A. I. Energy–Structure–Function Maps: Cartography for Materials Discovery. Advanced Materials 2018, 30, 1704944. 3. Michalchuk, A. A.; Trestman, M.; Rudi c, S.; Portius, P.; Fincham, P. T.; Pulham, C. R.; Morrison, C. A. Predicting the reactivity of energetic materials: An: ab initio multi- phonon approach. Journal of Materials Chemistry A 2019, 7, 19539– 19553.
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