Molecular modelling of novel energetic materials

There is a need for novel energetic materials that are able to meet the challenging requirements that will be placed on the next generation of formulations. This will undoubtedly include the synthesis and development of new and existing formulation components; crystalline explosives, energetic binders, energetic plasticisers, bonding agents and other processing aids. Usually performance is the main driver but reduced vulnerability, high quality, improved mechanical properties and ease of disposal are ever increasing in importance. As part of the life cycle of an explosive system, molecular modelling has played a key part in the ICI/DRA collaboration actively pursuing the initial design phase in the U.K. Molecular modelling techniques commonly used to tackle industrial problems have been manipulated and developed to investigate problems covering the whole development pathway for novel energetic materials. Examples of the impact of molecular modelling on the development of novel energetic materials will be described. The development of a molecular model for the description of the III and IV phases of ammonium nitrate will be used to illustrate the concepts.