Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

摘要: 2,2′,2′′,4,4′,4′′,6,6′,6′′-Nonanitro-1,1′:3′,1′′-terphenyl (NONA) is currently recognized as an excellent heat-resistant explosive. To improve the atomistic understanding of thermal decomposition paths NONA, we performed a series reactive force field (ReaxFF) molecular dynamics simulations under extreme conditions temperature and pressure. The results show that two distinct initial mechanisms are homolytic cleavage C–NO2 bond nitro–nitrite (NO2 → ONO) isomerization followed by NO fission. Bimolecular fused ring compounds found in subsequent NONA. product identification analysis finite time steps showed gaseous products CO2, N2, H2O. amount CO2 energetically more favorable for system at high or low density. carbon-containing clusters growth pathway temperatures, this process was further demonstrated diffusion coefficients. increase crystal density accelerates NONA judged reaction kinetic parameters activation barriers. In endothermic exothermic stages, 20% increases energies 3.24 0.48 kcal mol−1, respectively. values (49.34–49.82 mol−1) agree with experimental data stage.