The study of energetic behaviour of explosive in relation with its molecular structure needs the analysis of decomposition mechanisms through Quantum Chemistry calculations. We present methodology and first results. The TRISP technique is developed to detect the intermediate chemical species and the detonation products. And the modelling of IR spectra (theoretical calculations and consideration of (P, T) effects on the vibration bands) is a tool to interpret the experimental results.
Étude du comportement energétique de l'explosif à l'échelle moléculaire. Approche théorique et expérience TRISP
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