Towards predicting and tailoring properties of energetic materials

Energetic materials (explosives, propellants and pyrotechnics) are used in a broad range of public and private sector applications. The design of novel, safe materials is therefore of critical importance. At present the development of novel energetic materials requires production and experimental testing, with a posteriori rationalization of its properties. This poses obvious safety hazards, yields limited fundamental understanding of structure/property relationships, and does not permit the targeted design of novel materials with tailored properties.

Recent work in our group has shown that mechanical impact sensitivity (literally how hard you need to hit an energetic material to induce detonation) can be predicted from first principles simulation. [1,2] In this project we look to build on this success and explore the use of computational modelling to explore the broader relationship between structure, energetic power and material safety.

The successful candidate will possess, or expect to obtain, a first class or upper-second class undergraduate degree (or equivalent) in chemistry. Essential qualities include a strong background in computational modelling. Other essential attributes are good presentation and communication skills (written and oral). In the first instance, informal enquiries (accompanied by a CV) should be directed to: Dr. Carole Morrison School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK. Email: [Email Address Removed].