Pyrolysis reaction mechanisms of nitroglycerin (NG) and 1,2,4-butanetriol trinitrate (BTTN) using the ReaxFF force field

In this study, the ReaxFF-lg reactive force field was verified and employed to simulate the thermal decomposition of nitroglycerin (NG) and 1,2,4-butanetriol trinitrate (BTTN) at various temperatures (1500–3000 K), elucidating the detailed mechanisms of initial changes, intermediate products, and final product reactions for both energetic materials. The results indicate that the initial reactions of NG and BTTN are similar, and the primary reactions involve the cleavage of the O-NO₂ bond and the dissociation of the CC bond. At 1500 K, the breakage of O-NO₂ bonds becomes the dominant reaction. As the temperature increases, in addition to the removal of NO₂, the breakage of CC chains is observed above 2000 K. The formation of intermediates NO₂, HNO₂, NO, and CH₂O accelerates the chemical reaction. The proportions of CO₂ and H₂O in the final products of BTTN change significantly with temperature.