Computational Characterization of Energetic Salts

Abstract

Using the experimental (or calculated) values for densities, a combination of theoretical and empirical calculations are powerful tools in predicting heats of formation of energetic salts. The heats of formation of cations and anions and lattice energies were calculated separately based on Born−Haber energy cycles. In this paper, 119 energetic salts were calculated. Heats of formation coupled with densities can be used further for predicting the detonation pressures and velocities and specific impulses of energetic salts. This method provides a straightforward and inexpensive route to screen large numbers of energetic salts