From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study
| Autor: | Ji-Zhou Wu, Yi Yu, Jun Chen, Sheng-Li Jiang, Lei Zhang |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Explosive material
Stereochemistry Chemistry Intermolecular force Binding energy Detonation General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Bond order Cocrystal Oxygen balance Sensitivity (explosives) 0104 chemical sciences Chemical physics Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 18:26960-26969 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c6cp03526d |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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