ReaxFF/lg molecular dynamics study on thermal decomposition mechanism of 1-methyl-2,4,5-trinitroimidazole

In this study, the mechanism of thermal decomposition of 1-methyl-2,4,5-trinitroimidazole (MTNI) at high temperature was analyzed using molecular dynamics of ReaxFF/lg reaction. MTNI first undergoes intermolecular polymerization at higher temperatures, and dimers are formed by the connection of C-O bonds between molecules. Then, the C-NO2 bond is cleaved to form NO2, while the O-NO bond in the isomerized nitro group is cleaved to form NO. The final stable small molecular products are N-2, CO2, H2O and H-2. At each temperature, H2O is formed earlier than H-2. The first formation of clusters is due to intermolecular polymerization at the beginning of the reaction, but the maximum number occurs at the late stage of the thermal decomposition and at this point the clusters are mainly made up of C and O atoms. In addition, reaction kinetic parameters were obtained for the different decomposition stages of MTNI.