Cooperative effects of different temperatures and pressures on the initial and subsequent decomposition reactions of the nitrogen-rich energetic crystal 3,3'-dinitroamino-4,4'-azoxyfurazan.

摘要: We performed ab initio molecular dynamics simulations to study the initiation mechanisms and subsequent chemical decomposition reactions of nitrogen-rich furazan explosive 3,3′-dinitroamino-4,4′-azoxyfurazan (DNAAF) at low temperatures (363–963 K) coupled with different pressures (1–5 GPa). Two initial which are dependent on temperature pressure were found: bimolecular intermolecular hydrogen transfer unimolecular N–NO2 bond breaking. The sensitive both pressure. could accelerate or decelerate DNAAF, while can change effect decomposition. Our may provide new insights into explosives in atomic detail.