Molecular Level Studies of Poly- Nitrogen Explosives

This paper describes a range of theoretical studies into the likely properties of poly-nitrogen molecules (Nn, n>3). In particular, we describe the approach we have used to assess the potential detonation performance of this class of material, and illustrate this with a number of example calculations. We also discuss the implications and limitations of these predictions. In addition, we describe some calculations of decomposition pathways for N4 and N8, and ab-initio molecular dynamics simulations of N4. From these we draw some tentative conclusions with regard to the likely stability/sensitivity of these materials.