A revised model of ammonium perchlorate combustion with detailed kinetics

Bernigaud, Pierre; Davidenko, Dmitry; Catoire, Laurent

doi:10.1016/j.combustflame.2023.112891

Cited by 7 publications

(4 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This pathway is comparable to NH 4 + ClO 4 → HClO 4 + NH 3 but has not been considered in previous mechanisms. 37,38 A recent MS experiment 40 also supports our findings, where the gas products play a role in promoting/retarding the decomposition of solid AP. In the detailed reaction network for AP decomposition, we also discovered several other bimolecular reactions that have not been experimentally reported, for example, NH 4 + NH 2 → 2 NH 3 and ClO 4 + NH 3 → HClO 4 + NH 2 .…”

Section: Thermodynamics Of Ap Decompositionsupporting

confidence: 85%

“…7,36 Figure 7 shows a reaction network of AP decomposition, where the elementary reactions are extracted from atomic trajectories. As suggested by Bernigaud et al, 37 the overall decomposition kinetics can be divided into four groups: the primary decomposition of AP, hydrogen chemistry, nitrogen chemistry, and chlorine chemistry. All of the elementary reactions of AP decomposition are included in Table S1.…”

Section: Thermodynamics Of Ap Decompositionmentioning

confidence: 99%

“…All of the elementary reactions of AP decomposition are included in Table S1. The reaction network is compared with previous AP mechanisms, 37,38 and pathways revealed by the MD trajectories are represented by dashed lines to fill the missing piece (Figure 7). In the first group of primary decompositions, the decomposition reaction is mostly initialized by a proton (H) transfer reaction from the NH 4 cation to the ClO 4 anion.…”

Section: Thermodynamics Of Ap Decompositionmentioning

confidence: 99%

“…Nitrogen and hydrogen chemistry has been well established in previous works. 37,38 However, studies on chlorine chemistry are inadequate. A new intermediate, e.g., HClO 3 , has been reported.…”

Section: Thermodynamics Of Ap Decompositionmentioning

confidence: 99%

See 3 more Smart Citations

Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations

Chu

Wen

Fu³

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

The decomposition network of ammonium perchlorate (AP) is essential for combustion performance and safety of solid propellants, while the detailed reaction pathway during thermolysis is far from clear due to the ultrafast and complex reactions involved. Herein, we present direct atomic simulations of AP thermal decomposition and propose a detailed decomposition network to fill the missing piece in the kinetic models by using a neural network model derived from ab initio calculations. The proton transfer is the dominant channel (NH 4 + ClO 4 → NH 3 + HClO 4 ), which is also observed in previous mass spectra experiments. In addition, gas products from decomposition play a critical role in promoting the decomposition of solid AP. For example, the H abstraction reaction by OH is found to be a critical pathway for AP decomposition. These simulations provide atomic insights into the complex reaction dynamics of AP and can be extended to investigate the reaction mechanism of novel energetic materials.

show abstract

Section: Thermodynamics Of Ap Decompositionsupporting

confidence: 85%

Section: Thermodynamics Of Ap Decompositionmentioning

confidence: 99%

Section: Thermodynamics Of Ap Decompositionmentioning

confidence: 99%

Section: Thermodynamics Of Ap Decompositionmentioning

confidence: 99%

See 2 more Smart Citations