Study on pyrolysis mechanism of 1,7-diacetoxy-2,4,6-trinitro-2,4,6-triazaheptane (BSX)

The thermal decomposition process of 1,7-diacetoxy-2,4,6-trinitro-2,4,6-triazaheptane (BSX) was studied by TG-DSC, TG-MS, TG-FTIR technology and ReaxFF molecular dynamics (ReaxFF MD) simulation. The decomposition activation energy of BSX was calculated according to the test results of TG-DSC. The main thermal decomposition products of BSX were determined by combining experiments and simulations, and the possible thermal decomposition pathways were analyzed. The results showed that the decomposition activation energy of BSX is 161 +/- 2.6 kJ center dot mol-1; The thermal decomposition of BSX may generate the main intermediate products C8H14N5O8, C4H7NO2, C2H3O2, HNO2, NO2 and NO, etc., and the intermediate products contin-ued to decompose to generate the final products CH2O, CO2, CO, H2O and N2; The reaction rate constants of each stage of BSX were calculated, and the possible thermal decomposition pathways of BSX were obtained: BSX-> C8H14N5O8 + NO2-> C5H9N3O4 + C4H7N4O6 + C4H7NO2 + -5H9N3O4 + C4H7N4O6 + C4H7NO2 + C3H5N2O4-> C2H3O2 + C2H3O + CH2O + CO2 + CO + H2O + HNO2 + N2O2 + NO2 + NO + H + OH + ...-> CH2O + CO2 + CO + H2O + N2 + ... This study contributes to a deeper understanding of the decomposition process of BSX after heating and has specific significance for reducing the thermal hazard of the BSX pyrolysis process.(c) 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

The thermal decomposition process of 1,7-diacetoxy-2,4,6-trinitro-2,4,6-triazaheptane (BSX) was investigated using various techniques and molecular dynamics simulation. The decomposition activation energy of BSX was determined and the main thermal decomposition products and pathways were identified. This study provides valuable insights into the decomposition process of BSX and has implications for reducing its thermal hazard during pyrolysis.