Theoretical study on multi-perspective interaction analysis of ADN and ADN-HO-CHOH solutions.

CONTEXT

Revealing the mechanism of intermolecular interactions in dinitroamine ammonium (ADN)-based liquid propellants and exploring the reasons for their performance changes, multi-perspective interaction analyses of ADN and ADN-water (HO)-methanol (CHOH) solutions have been conducted via theoretical methods. The band structure, density of states (DOS), surface electrostatic potential (ESP), Hirshfeld surface, reduced density gradient (RDG), AIM topological analysis, and detonation performance were studied and the results showed that both the ADN and ADN-HO-CHOH solutions had hydrogen bonds and van der Waals interactions. By introducing the small molecules HO and CHOH, the detonation performance of the ADN-HO-CHOH solution slightly decreased, but its sensitivity also decreased. Overall, the comprehensive performance of the ADN-HO-CHOH solution has improved, and the application range has expanded. These results are helpful for obtaining a deeper understanding of ADN-based liquid propellants at the atomic level and contribute to the development of new liquid propellants.

METHODS

The ADN and ADN-HO-CHOH solutions were constructed by Amorphous cell module and optimized via GGA with PBE methods in the Dmol3 module of the Materials Studio, and their electronic properties were calculated. Hirshfeld surfaces were generated with CrystalExplorer 3.0. A topological analysis of a variety of molecular clusters was performed via QTAIM. The QTAIM and RDG analyses in this work were generated by Multiwfn 3.0.