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Thermal stability mechanism via energy absorption by chemical bonds bending and stretching in free space and the interlayer reaction of layered molecular structure explosives

Abstract

Layered molecular structure explosives have the characteristic of great thermal stability. Understanding the mechanism of thermal stability and the reactions of layered molecular structure explosives can provide new ideas for the design of thermally stable explosives. In a thermal decomposition molecular dynamics simulation of the layered molecular structure explosive 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide, we find that the layered molecular structure provides free space for chemical bond deflection and expansion so that the external energy absorbed by chemical bonds on nonbenzene rings can be converted into angle bending energy and bond-stretching energy, which make chemical bonds difficult to break and increase the thermal stability of explosives. In the layered molecular structure explosive reaction, hydrogen-oxygen-bonded interlayer dimerization and hydrogen interlayer transfer reactions are dominant.

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Article information


Submitted
18 Mar 2020
Accepted
11 May 2020
First published
11 May 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Thermal stability mechanism via energy absorption by chemical bonds bending and stretching in free space and the interlayer reaction of layered molecular structure explosives

K. Zhang, L. Chen, D. Geng, J. Lu and J. Wu, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP01470B

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