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

Y Zhang and Z Mei and LC Zhou and J Ye and FC Hou and BC Chen and HL Su and J Sun and L Song, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1241, 114900 (2024).

DOI: 10.1016/j.comptc.2024.114900

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 C-C 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 C-C 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.

Return to Publications page