Theoretical Study on the Key Influence of Ionic Liquid on the Synthesis Method of HMX by DPT

The role of ionic liquids in the nitration synthesis of HMX from DPT is explored in this study by using quantum chemical calculations and AIMD-metadynamics methods. The findings reveal that the formation of NO₂⁺ and NO⁺ is enhanced by ionic liquids while significantly lowering the energy barriers of critical reaction pathways, such as nitration, nitrosation, and hydroxylation, through supramolecular structure. Moreover, the research results further demonstrate the catalytic role and environmentally friendly green characteristics of ionic liquids in this synthesis reaction and the influence of appropriate acidity of ionic liquids on the synthesis of HMX.