Abstract
The Accelerated Strategic Computing Initiative (ASCI) program is designed to provide the computational resources which are required to provide a simulation based approach to the Science Based Stockpile Stewardship (SBSS) program. The capability to predict the properties of energetic materials is one of the areas of interest to the US Department of Energy`s (DOE) ASCI program. This capability will support computational assessments of the safety and reliability of systems containing explosives and other energetic materials subjected to normal and abnormal environments. Several research elements related to energetic material properties are described in more detail below. They are: (A) calculation of decomposition rates, (B) molecular potential functions, (C) physical properties and transport coefficients, (D) molecular energization mechanisms, (E) fracture/failure of energetic material crystals, (F) grain-grain and grain- binder interactions, and (G) aging effects in energetic material. These elements have in common the need to develop computational methods that have a strong foundation in basic physical principles. They will generally have to be implemented to run efficiently on advanced parallel computing platforms to achieve sufficient accuracy.
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