Theoretical design of nitrogen-rich cages for energetic materials

DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5‐d]pyridazine based energetic materials

“…This results were due to the translations/rotations at low temperature and the intensified vibrational movement at a high temperature. Another reason for this results was that there usually exist translation, vibration, and rotation in an energetic molecule and these forms of motion have great contributions to values of C θ p,m , S θ m and H θ m [57]. It is also found that though values of C θ p,m , S θ m and H θ m increase as the temperature increasing, the gradients of these thermodynamic functions were different from each other.…”

Comparison of theoretical methods via different ways for assessing the heat of formation of cubane

“…Among various energetic materials, cage compounds have become the most dazzling stars in the field of high-energy materials due to their rigid structures, high density, and high energy. [4][5][6][7][8] Generally speaking, energy performance and molecular stability are two crucial factors for energetic materials [9,10] (Figure 2). It can be inferred that a high value of detonation parameters is promoted by the formation of gaseous detonation products, a high positive heat of formation, and increasing initial density of cage compounds.…”

“…It is an important parameter for determining the energy content and detonating power of an energetic material. [4,5,7,8] Increasing the ΔH o f and the oxygen balance will generally increase its sensitivity as well as performance. Several methods have been employed to predict gas phase heats of formation ΔH o f from quantum mechanical calculations and group additivity at present so that condensed phase of ΔH o f can also be calculated through combining heats of sublimation.…”