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Updated: Jul 28, 2025
Research and Development of High-performance Explosives
Published on: February 20, 2016
Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of
1Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Context:
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.
Methods:
All calculations were used the DFT-PBE-D method with Vanderbilt-type ultrasoft pseudopotentials and plane wave (340.0 eV) in the CASTEP package. Radial distribution function were calculated by NVT-MD simulations for 100 ps with a time step of 1 fs at 298 K. Hirshfeld surfaces were generated by CrystalExplorer 3.0 and reduced density gradient analyses were performed by Multiwfn 3.0.
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