A reactive molecular dynamic study on the decomposition mechanisms of <scp>TNT</scp> /1‐nitronaphthalene cocrystal at high temperatures

Abstract ReaxFF/lg reactive molecular dynamics was used to study how the 2,4,6‐trinitrotoluene/1‐nitronaphthalene (TNT/1‐NN) cocrystal breaks down at high temperatures from 2000 to 3500 K. It is found that the decomposition begins with the rapid breaking of the C–NO 2 bond in TNT, releasing NO 2 as the main initial species. As the reaction continues, the bonds shift and produce stable species, with H 2 O forming more at lower temperatures and H 2 forming more at higher temperatures. Arrhenius analysis confirmed that the decomposition reaction rates increase with the temperature, and the formation of NH 3 is the most sensitive to heat. Cluster analysis indicated that the decomposition results in carbon‐rich residues due to the emission of hydrogen, oxygen, and nitrogen atoms from the carbon clusters. Our results may enhance the knowledge of cocrystal decomposition and provide the information for the development of safer and more stable cocrystal explosives in the future.