A reliable method for prediction of enthalpy of fusion in energetic materials using their molecular structures

Abstract

A new method is introduced to predict the enthalpy of fusion of energetic materials, which can undergo very rapid and highly exothermic reactions. It can be applied for different classes of energetic compounds including polynitro arenes, polynitro heteroarenes, acyclic and cyclic nitramines, nitrate esters, nitroaliphatics, cyclic and acyclic peroxides as well as nitrogen rich compounds. This model is based on linear combination of elemental composition as additive part and two correcting functions as non-additive contributions, which depend on intermolecular interactions. It can be easily applied for energetic compounds containing complex molecular structure. For 194 different energetic compounds (corresponding to 233 measured values), the predicted results of this simple model, on the basis of additive contribution and correcting functions, give more reliable results as compared to two of the best available predictive methods.