Molecular Modeling Driven Design of High Density Energetic Materials

Development of next generation energetic materials has been slow primarily due to a lack of fundamental understanding of the physics and chemistry of these materials. The strategy for development historically has been a trial-and-error experimental approach which possesses considerable risk of failure. With the advent of high speed computers and sophisticated molecular modeling techniques, it is now possible to predict properties of energetic materials prior to experiments. Therefore, a coordinated effort between molecular modelers and synthetic organic chemists is the key to fast development of energetic materials to meet today"s military combat requirements. In Phase I, CFDRC, in collaboration with synthetic organic chemist of University of Idaho, have conceptualized a number of energetic compounds, evaluated them with a range of molecular modeling methods for down selection, and attempted to synthesize two candidates. Phase II will continue the protocols followed in Phase I and expand its scope. A number of compounds of a certain class will be further evaluated, down-selected, synthesized and characterized. A plan for scale up of the most promising compound, its detonation testing and transition to Navy"s programs is also included. Development of next generation energetic materials has been slow primarily due to a lack of fundamental understanding of the physics and chemistry of these materials. The strategy for development historically has been a trial-and-error experimental approach which possesses considerable risk of failure. With the advent of high speed computers and sophisticated molecular modeling techniques, it is now possible to predict properties of energetic materials prior to experiments. Therefore, a coordinated effort between molecular modelers and synthetic organic chemists is the key to fast development of energetic materials to meet today"s military combat requirements. In Phase I, CFDRC, in collaboration with synthetic organic chemist of University of Idaho, have conceptualized a number of energetic compounds, evaluated them with a range of molecular modeling methods for down selection, and attempted to synthesize two candidates. Phase II will continue the protocols followed in Phase I and expand its scope. A number of compounds of a certain class will be further evaluated, down-selected, synthesized and characterized. A plan for scale up of the most promising compound, its detonation testing and transition to Navy"s programs is also included.