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Updated: Mar 14, 2026
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles
Lei Zhang1, Ji-Zhou Wu2, Sheng-Li Jiang3
1Software Center for High Performance Numerical Simulation, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China. jun_chen@iapcm.ac.cn and Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China.
Abstract:
By employing a first-principles method, we conducted a thorough study on a novel cocrystal explosive 1 : 1 NTO : TZTN and gained insight into the interaction-structure-property interrelationship. Mulliken bond orders, Hirshfeld surfaces, intermolecular binding energies, packing coefficients, and oxygen balance were calculated to analyze the intermolecular interactions and structures of the cocrystal explosive. The cocrystallization of NTO and TZTN molecules enhances the intermolecular binding force, which drives the synthesis of the cocrystal. However, the cocrystallization decreases the molecular packing density along the closest packed directions, which reduces the density by 10.5% and deteriorates the oxygen balance. All of these lead to a reduction in the detonation performance compared to NTO explosives. We have also proposed a new method to evaluate the impact sensitivity according to the lattice dynamics calculation. The cocrystal explosive has a lower impact sensitivity than TZTN but higher than NTO, which agrees well with experiments.
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