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Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50.
- Source :
-
CrystEngComm . 4/21/2020, Vol. 22 Issue 15, p2593-2600. 8p. - Publication Year :
- 2020
-
Abstract
- To study the influence of twinned crystals on the performance of TKX-50, normal TKX-50 (N-TKX-50) and twinned TKX-50 (T-TKX-50) supercells are constructed, and ReaxFF-lg reactive molecular dynamics simulations are performed to study the thermal decomposition and oxidation of N-TKX-50 and T-TKX-50 at 1000, 2000 and 3000 K. The mechanism of thermal decomposition and oxidation of N-TKX-50 and T-TKX-50 are analyzed in terms of potential energy evolution, primary reaction paths, and the intermediate and final products. We find that T-TKX-50 possesses higher decomposition and consumption rate than N-TKX-50 at the same temperature conditions, while the decomposition and the oxidation end-products of N-TKX-50 and T-TKX-50 are the same. These results confirm that the T-TKX-50 crystal is unfavorable for the thermal stability of TKX-50. We believe that this work can provide some guidance for investigating the decomposition and oxidation of other materials. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14668033
- Volume :
- 22
- Issue :
- 15
- Database :
- Academic Search Index
- Journal :
- CrystEngComm
- Publication Type :
- Academic Journal
- Accession number :
- 142740188
- Full Text :
- https://doi.org/10.1039/d0ce00199f