Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50

Jing Li, Shaohua Jin, Guanchao Lan, Shusen Chen, Qinghai Shu, Lijie Li, Kun Chen*

*Corresponding author for this work

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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.

Original languageEnglish
Pages (from-to)2593-2600
Number of pages8
JournalCrystEngComm
Volume22
Issue number15
DOIs
Publication statusPublished - 21 Apr 2020

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Li, J., Jin, S., Lan, G., Chen, S., Shu, Q., Li, L., & Chen, K. (2020). Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50. CrystEngComm, 22(15), 2593-2600. https://doi.org/10.1039/d0ce00199f