MOLECULAR MODELING OF NOVEL ENERGETIC MATERIALS

There is a need for novel energetic materials that are able to meet th e challenging requirements that will be placed on the next generation of formulations. This will undoubtedly include the synthesis and devel opment of new and existing formulation components; crystalline explosi ves, energetic binders, energetic plasticisers, bonding agents and oth er 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 cyc le of an explosive system, molecular modelling has played a key part i n the ICI/DRA collaboration actively pursuing the initial design phase in the U.K. Molecular modelling techniques commonly used to tackle in dustrial problems have been manipulated and developed to investigate p roblems covering the whole development pathway for novel energetic mat erials. Examples of the impact of molecular modelling on the developme nt of novel energetic materials will be described. The development of a molecular model for the description of the III and IV phases of ammo nium nitrate will be used to illustrate the concepts. (C) 1997 Elsevie r Science Ltd. All rights reserved.