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

Abstract

We performed ab initio molecular dynamics simulations to study the initiation mechanisms and subsequent chemical decomposition reactions of the 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 different initial decomposition mechanisms which are dependent on the temperature and pressure were found: bimolecular intermolecular hydrogen transfer and unimolecular N–NO₂ bond breaking. The subsequent decomposition reactions are sensitive to both the temperature and the pressure. The pressure could accelerate or decelerate the decomposition of DNAAF, while the temperature can change the effect of the pressure on the decomposition. Our study may provide new insights into the initial mechanisms and subsequent decomposition of furazan explosives at low temperatures coupled with different pressures in atomic detail.