Detonation Initiation and Sensitivity in Energetic Compounds: Some Computational Treatments
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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The initiation of detonation in an energetic compound, and its sensitivity to external stimuli, involves a complicated interaction of such determinants as molecular structure, crystal properties and physical state. There have been numerous computational analyses of the roles of the first two of these factors. Molecular dynamics techniques have been used extensively to simulate the initiation and propagation of detonation in model lattices, as well as to study processes e.g., energy transfer in actual energetic compounds. There have also been many investigations of possible relationships between impact and shock sensitivities and various molecular properties, ranging from stoichiometries to C-NO2 and N-NO2 bond strengths to molecular surface electrostatic potentials. This chapter presents an overview of some of these computational treatments, with the objective of conveying a sense of what has been and is being done, its limitations, and its successes.
- Physical Chemistry
- Ammunition and Explosives