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Étude théorique de la décomposition thermique du nitrate d'ammonium en présence d'additifs et de contaminants

Abstract : Many chemicals are likely to lead to incompatibility when they are brought into voluntary or accidental contact with other substances or materials. To control these chemical risks, particularly in the industrial environment, a rapid and precise identification of these incompatibilities is necessary. This identification is carried out so far by laboratory tests (DSC) and the results are collected, for example, in the safety data sheets of each product and in tables of incompatibility existing in the literature. However, the information provided is limited and does not make it possible to identify and understand the cause-effect relationship of the incompatibility between two substances concerned, nor the chemical mechanism by which this incompatibility occurs. In this context, a priori prediction of the reactivity between two molecules or more by molecular modeling becomes a complementary tool to the experimental tests in order to be able to reliably understand and predict the reaction paths and the products that form when chemical substances are in touch. A first thesis (S. Cagnina, 2011-2014), in collaboration with Chimie ParisTech, aims to improve the understanding of the mechanisms of chemical incompatibilities between chemical substances to increase the safety of substances during their use, storage and transport. Was interested in understanding at the molecular level some mechanisms of chemical incompatibilities involving ammonium nitrate (NA) using the tools of quantum chemistry, such as DFT. The proposed thesis aims to accumulate cases of incompatibility studies of contaminants with the NA to develop prediction methods (focusing on the key steps of the reaction mechanisms) of the presence or absence of incompatibility and thus go towards the Development of a prediction computer tool. Another scientific challenge is to associate with thermodynamic considerations, the kinetic dimension, to predict in particular the kinetics of formation of dangerous products. The results will be tested at INERIS or CERL (Canadian Explosive Research Laboratory).
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Submitted on : Tuesday, February 16, 2021 - 3:50:10 PM
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  • HAL Id : tel-03143138, version 1



Eleonora Menicacci. Étude théorique de la décomposition thermique du nitrate d'ammonium en présence d'additifs et de contaminants. Chimie théorique et/ou physique. Université Paris sciences et lettres, 2019. Français. ⟨NNT : 2019PSLEC026⟩. ⟨tel-03143138⟩



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