Progress and performance of energetic materials: open dataset, tool, and implications for synthesis

Abstract

During the development of novel energetic materials first analysis of synthesized compounds includes both physico-chemical characterization and energetic potential evaluation. Evaluation of energetic performance includes determination of detonation parameters, which are most often calculated rather than experimentally determined. To accelerate development and enable the higher-throughput screening of energetic materials, there is a need for a large and open dataset of detonation parameters, and transparent and reliable procedures for calculation of these properties. Several detonation performance measures should be considered to cover a range of possible applications. In this study, we compiled a dataset of several detonation parameters of 260 CHNOFCl energetic compounds, including the experimental density, maximal density, solid-state enthalpy of formation, detonation velocity, Chapman–Jouguet pressure, calorimetric heat of detonation, and metal acceleration ability. This dataset was first analyzed to capture the trends in progress of energetic materials development, such as the move toward high-nitrogen and high-enthalpy compounds. Then, we benchmarked the available empirical and thermodynamic methods for the prediction of detonation properties. For detonation velocity, we specifically compared the output of 15 literature methods, and proposed a new equation which offers better accuracy as compared to other empirical methods and is slightly better than benchmark thermodynamic code EXPLO5. In addition, a new equation for metal acceleration ability is suggested in this present study. The recommended empirical methods are available at http://chemphys.space/shiny/pilem. With the help of recommended methods, detonation parameters for common and novel energetic materials that vary largely in chemical composition were analyzed and some implications for design of novel energetic materials are provided.