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Étude théorique des incompatibilités chimiques du nitrate d’ammonium et de ses mécanismes de décomposition

Abstract : Although pure ammonium nitrate (AN) is generally used safely (as chemically relatively stable at normal temperature and pressure), significant accidents occurred causing a number of deaths and injuries as dramatically demonstrated by the Toulouse disaster in September 2001. Indeed, it is well known that when ammonium nitrate is mixed with combustible materials, metals, acids, chlorides, sulfates and sodium dichloroisocyanurate, its explosive properties can be considerably increased. Despite its large use and its latent risk of accidental detonation under specific conditions, the decomposition mechanism of ammonium nitrate and its evolution in presence of contaminants are not yet unambiguously defined as many hypotheses remain. Complementary to experimental methods (such as Differential Scanning Calorimetry) which are commonly used to describe incompatibilities between substances (in terms of energy release and temperature of decomposition), molecular modeling was used as a valuable and reliable tool to better understand the reactions involved in this process. In a first step, a study of all the available mechanisms of AN decomposition, in terms of structural and energetic characterization of reaction intermediates and products, was conducted at DFT (Density Functional Theory) level of theory.
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  • HAL Id : ineris-01869453, version 1



Stefania Cagnina, Guillaume Fayet, Patricia Rotureau. Étude théorique des incompatibilités chimiques du nitrate d’ammonium et de ses mécanismes de décomposition. Rapport Scientifique INERIS, 2013, 2012-2013, pp.24-26. ⟨ineris-01869453⟩



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