Investigation of ammonium nitrate contaminants based on computational chemistry approach

Abstract

Ammonium nitrate (AN) was involved in a number of major accidents in the last century. Safety issues related to the use of ammonium nitrate is far from being achieved: insufficient knowledge are still available about the interaction mechanisms of ammonium nitrate with contaminants despite significant efforts. This paper proposes to investigate AN's contaminants, which can be grouped into three categories depending on their action when they are in contact with ammonium nitrate: promoters, inhibitors, and inerts. The aim of this study is to identify possible common reaction pathways inside of each category to finally build a predictive tool able to determine if a contaminant may involve a chemical incompatibility with AN or not, with the help of computational chemistry approach.