Decomposition Mechanisms of α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Nanoparticles at High Temperatures
| Autor: | Guang-Fu Ji, Weihua Zhu, Zhichao Liu, Heming Xiao, Kefeng Song |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Chemical process of decomposition Nanoparticle 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Decomposition 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Homolysis Molecular dynamics General Energy Computational chemistry Physical chemistry Molecule Physical and Theoretical Chemistry 0210 nano-technology Dispersion (chemistry) Isomerization |
| Zdroj: | The Journal of Physical Chemistry C. 121:7728-7740 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.7b01136 |
| Popis: | Density functional tight-binding molecular dynamics simulations with dispersion corrections were performed to study the adiabatic initial decomposition processes of molecular explosive α-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX) nanoparticles (NPs) with the diameters of 1.4–2.8 nm at high temperatures from 2400 to 3000 K. The results indicate that the global thermal decompositions of the HMX NPs present great dependence on the temperature and particle size. The initial decomposition process of the HMX NPs includes two sequential stages: (i) competition between rapid expansion and unimolecular decompositions at surfaces; (ii) subsequent complex uni- and bimolecular decompositions. The main decomposition pathway at low temperatures is the isomerization reaction of the HMX molecule, which is quite different from the N–NO2 homolysis with ring opening at high temperatures. A second-order rate model was established to rationalize the global decompositions of the HMX NPs at different temperatures ... |
| Databáze: | OpenAIRE |
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