Energetic materials comprise a set of systems of tremendous technological importance. Besides helping shape landscapes to establish communications, they have been used to reach fuel reservoirs, deploy safety bags and prevent heart strokes. Understanding its behavior can help in attaining strategic and tactical superiority, and importantly, preserve lives of people who handle these materials. The large discrepancy in length and time scales at which characteristic processes of energetic materials are of relevance pose a major challenge for current simulation techniques. We present a systematic study of crystalline energetic materials of different sensitivity and analyze their properties at different theoretical levels. Equilibrium structures, vibrational frequencies, conformational rearrangement and mechanical properties can be calculated within the density functional theory and molecular dynamics at finite temperatures. We have found marked differences in the calculated properties in systems with ranging sensitivities. Reactions at elevated temperatures have been studied using ab initio molecular dynamics method for crystals of nitroethane. Furthermore, while presenting the state of the art of energetic materials modeling, the limitations of each methodology are also discussed. Prospective systems and an elasticity driven approach that can be applied to other type of materials is also presented.
