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

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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.

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

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Supplementary files

Article information


Submitted
09 Feb 2020
Accepted
09 Mar 2020
First published
10 Mar 2020

CrystEngComm, 2020, Advance Article
Article type
Paper

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

J. Li, S. Jin, G. Lan, S. Chen, Q. Shu, L. Li and K. Chen, CrystEngComm, 2020, Advance Article , DOI: 10.1039/D0CE00199F

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