Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate

The combination of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate (AP) can effectively utilize the advantages of both materials. The interaction mechanism between NTO and AP is important for the feasibility of combining these materials and can provide theoretical guidance for the design of such a combination. Thus, in order to figure out the interaction mechanism between NTO and AP on multiple scales, density functional theory (DFT) and ab initio molecular dynamic (AIMD) studies have been carried out. Several possible configurations are obtained from a large number of randomly generated NTO and AP dimers using DFT. To understand the interaction mechanism, binding energies, energy decomposition, electrostatic potential (ESP), electron density topology, and independent gradient model based on the Hirshfeld partition (IGMH) analyses were carried out. To have further insights into the combination of NTO and AP, the AIMD method was used to predict the co-crystal structure of NTO and AP, and the electron structure, thermal decomposition, and shock Hugoniot curves were calculated. All the calculation results show the high feasibility of the combination of NTO and AP to form NTO/AP co-crystal with excellent performance.