posted on 2020-03-06, 18:40authored byEleonora Menicacci, Patricia Rotureau, Guillaume Fayet, Carlo Adamo
The reaction mechanism
involved in the decomposition of ammonium
nitrate (AN) in the presence of CaCO3 and CaSO4, commonly used for stabilization and the reduction of explosivity
properties of AN, was theoretically investigated using a computational
approach based on density functional theory. The presented computational
results suggest that both carbonate and sulfate anions can intercept
an acid proton from nitric acid issued from the first step of decomposition
of AN, thus inhibiting its runaway decomposition and the generation
of reactive species (radicals). The reaction then leads to the production
of stable products, as experimentally observed. Our modeling outcomes
allow for tracing a relationship between the capability of proton
acceptance of both carbonate and sulfate anions and the macroscopic
behavior of these two additives as inhibitor or inert in the AN mixture.