A New Computer Code for Prediction of Enthalpy of Fusion and Melting Point of Energetic Materials

摘要

The prediction of phase change properties of energetic materials is important for the assessment of hazardous energetic materials. A novel user-friendly computer code, written in Visual Basic, is introduced to predict the melting point and the enthalpy of fusion of energetic materials by only using their molecular structure parameters. It can be used for different types of energetic compounds including polynitro arenes, polynitro heteroarenes, acyclic and cyclic nitramines, nitrate esters, and nitroaliphatic. The predicted results were compared with several of the best available methods, which confirmed the higher reliability of the new computer code for some new and well-known energetic compounds with complex molecular structures. This code can be used for designing of energetic compounds with desirable phase change properties.