Issue 63, 2021

Anatomies for the thermal decomposition behavior and product rule of 5,5′-dinitro-2H,2H′-3,3′-bi-1,2,4-triazole

Abstract

High-performance energetic materials are mainly used in the military, aerospace industry and chemical fields. The ordinary technology of producing energetic materials cannot avoid the domination of its unique needs. At present, revealing the underlying mechanism of the formation of high-energy materials is of great significance for improving their quality characteristics. We pay special attention to the decomposition and reactive molecular dynamics (RMD) simulation of 5,5′-dinitro-2H,2H′-3,3′-bi-1,2,4-triazole (DNBT). Various forms were captured in the simulation, and the form is determined by the temperature of the initial reactant. By observing the heating pattern and morphological changes under the initial thermal equilibrium, interesting temperature jumps were found in 325 K and 350 K. Observation of continuous heating (simulated temperatures are 2600 K, 2900 K, 3200 K and 3500 K) shows that DNBT has the maximum heating rate at 3500 K. In addition, N2 occupies this dominant position in the product, moreover, N2 and NO2 respectively dominate the gas phase products during the initial heating process. According to the transition state analysis results of the intermediates, we found 4 interesting intermediate products, which were determined by high frequency reaction under the 4 simulated temperatures and performed with transition state calculations. It shows that the selection of reactant temperature and its activity is the key to orderly decomposition of DNBT. It is expected that these findings will be widely used in comprehensive decomposition devices and to improve the concept of learning military and industrial technology.

Graphical abstract: Anatomies for the thermal decomposition behavior and product rule of 5,5′-dinitro-2H,2H′-3,3′-bi-1,2,4-triazole

Supplementary files

Article information

Article type
Paper
Submitted
10 Sep 2021
Accepted
12 Dec 2021
First published
17 Dec 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 40182-40192

Anatomies for the thermal decomposition behavior and product rule of 5,5′-dinitro-2H,2H′-3,3′-bi-1,2,4-triazole

R. Lyu, Z. Huang, H. Deng, Y. Wei, C. Mou and L. Wang, RSC Adv., 2021, 11, 40182 DOI: 10.1039/D1RA06811C

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