Towards predicting and tailoring properties of energetic materials

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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, this poses obvious safety hazards, and yields limited fundamental understanding of structure-property relationships, and does not permit the targeted design of novel materials with tailored properties.In this project, computational chemistry will be employed to aid the prediction of properties of energetic materials, which will reduce the need for non-essential testing on novel energetic materials. In addition, the use of computational methods will help to strengthen understanding of the relationship between material structure and the explosive properties of materials. This will help with the design of new materials, as well as the rationalisation of observed properties of these materials.