Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives

Abstract

It is a main challenge to achieve a fine balance between high energy density and good molecular stability in energetic material research. The electrostatic balance parameter (ν), a universal parameter, that describes the coordination relationship between energy and stability of explosives may achieve this purpose. The strain energy, resonance energy, and large π‐π separation energy were calculated from the perspective of molecular transformability to evaluate the stability of explosive molecules, and ν was used to mediate the three parameters.

Touching the density limits of energetic materials by molecular design

“…29 Regarding energetic compounds, it enables the prediction of molecular density, the heat of sublimation, and other related properties. 30 Notably, a robust correlation exists between the distribution of ESP and the mechanical sensitivity of energetic compounds, to the extent that eqn (8) can even be employed for quantitative prediction of impact sensitivity.…”