Towards predicting and tailoring properties of energetic materials

高能材料(炸药、推进剂和烟火)广泛用于公共和私营部门。因此，设计新颖、安全的材料至关重要。目前，新型含能材料的开发需要生产和实验测试，这带来了明显的安全隐患，对结构-性能关系的基础了解有限，不允许有针对性地设计具有定制性能的新材料。在该项目中，将使用计算化学来辅助预测含能材料的性能，这将减少对新型含能材料进行非必要测试的需要。此外，计算方法的使用将有助于加强对材料结构与材料爆炸性能之间关系的理解。这将有助于新材料的设计，以及这些材料观察到的性能的合理化。

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.