Molecular modeling as a complementary approach of experimental evaluation of incompatibilities of ammonium nitrate

Stefania Cagnina (1, 2) , Patricia Rotureau (1) , Guillaume Fayet (1) , Carlo Adamo (2)

1 INERIS - Institut National de l'Environnement Industriel et des Risques
2 ENSCP - Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL

The serious potential consequences of the hazards posed by ammonium nitrate (AN) incompatibility (as the increase of explosive properties) provide motivation for a deeper understanding of the mechanisms of the reactions involved in these phenomena. Complementary to experimental methods, commonly employed to describe incompatibilities between substances, molecular modeling was used in this work to understand the mechanism through which the explosive reaction takes place, to identify which molecules can be really generated from this process and to estimate the energy involved. In a first step, a study of all the available mechanisms of AN decomposition was conducted at DFT (Density Functional Theory) level of theory (Cagnina et al., 2013). Then, this method was applied to identify reaction mechanisms of major ammonium nitrate’s incompatibilities (chlorinated compounds such as the sodium salt of dichloroisocyanuric acid and sodium salts). The good coherence between theoretical and experimental results observed, encourage the use of molecular modeling as a priori tool for the comprehension and prediction of chemical incompatibilities.

Domaines: Ingénierie de l'environnement

Stefania Cagnina, Patricia Rotureau, Guillaume Fayet, Carlo Adamo. Molecular modeling as a complementary approach of experimental evaluation of incompatibilities of ammonium nitrate. 15. International Symposium on Loss Prevention and Safety Promotion in the Process Industry, Jun 2016, Freiburg, Germany. pp.145-150, ⟨10.3303/CET1648025⟩. ⟨ineris-01862948⟩