Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal.

Abstract

Explosives have a wide range of applications in many fields due to their high energy and high density. Recently, a new synthesized co-crystal explosive DAF:ADNP presents high detonation performance and low sensitivity. This work is aimed to understand how the structure and intermolecular interactions affect the performance of the DAF:ADNP co-crystal. The results indicate that the formed π-π interactions and stronger hydrogen bonds in the co-crystal enhance its stability and its impact sensitivity is reduced. The strong intralayer H···N and H···O interactions and interlayer π-π stacking are the main driving force for the formation of the co-crystal. Compared with the pure crystals, the detonation performance of the co-crystal slightly decreases, while its sensitivity reduces. All calculations were used the DFT-PBE-D method with Vanderbilt-type ultrasoft pseudopotentials and plane wave (340.0eV) in the CASTEP package. Radial distribution function were calculated by NVT-MD simulations for 100ps with a time step of 1fs at 298K. Hirshfeld surfaces were generated by CrystalExplorer 3.0 and reduced density gradient analyses were performed by Multiwfn 3.0.