Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures

1-Methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) mixtures with different mass ratios were investigated by a combination of theory and experiment. The melting points were predicted using the relationships of specific volume versus temperature, non-bond energy versus temperature, and diffusion coefficient versus temperature, and compared with the experimental values. It was found that the melting point values obtained from the three relationships were in good agreement with the experimentally measured melting points with little error. The interactions between MDNI/MTNP were analyzed by binding energy and RDF, and the results showed that, as the temperature increased, the intermolecular interactions weakened, the binding energy decreased, and the stability of the system decreased. The comprehensive results show that mixture 4 (MDNI/MTNP = 60/40) has a low melting point value and good compatibility, and the detonation velocity and density are improved compared with TNT and MDNI, which is expected to be further applied in melt-cast explosives.

Automated summary

The study demonstrates that mixtures of MDNI and MTNP have good melting point prediction and compatibility at different mass ratios, with positive effects on increasing detonation velocity and density.