Atomistic Insight into Thermal Decomposition of 1, 3, 5‐Triamino‐2, 4, 6‐trinitrobenzene Nanoparticles According to the ReaxFF Molecular Dynamics Method. Issue 2 (12th January 2022)

• Record Type: Journal Article
• Authors: Xiang, Dong; Xie, Xiuyin; Yao, Pengfei
• Is Part Of: ChemistrySelect. Volume 7:Issue 2(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-01-12
• Subjects: computational chemistry -- decomposition mechanism -- energetic compounds -- nanoparticles -- nitrogen; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.202102465
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: As a widely used wood explosive, 1, 3, 5‐triamino‐2, 4, 6‐trinitrobenzene (TATB) and its nanoparticles are insensitive due to the graphene‐like structure. In this paper, the decomposition processes of TATB and its nanospheres with different radius (30, 40, 50, 60, and 70 Å) at 2000 K and 3000 K are calculated by the reactive molecular dynamic simulations. The initial reactions and the evolution of clusters (whose molecular weight is larger than TATB) are analyzed. The results show that there are four major distinctive channels for the initial decomposition of 30 Å nano‐TATB system: (1) the formation of HO fragment; (2) the C‐NO2 bond breaking to form NO2 ; (3) conversion of nitro to nitroso; (4) hydrogen transfer. For the main production gases, the amount of CO2, N2 and H2 O will increase with the increase of temperature and the amount of H2 O at 3000 K is obviously more than that at 2000 K accordingly to conventional TATB. This demonstrates that high temperature is beneficial to the pyrolysis of conventional TATB. In contrast to the results of TATB, the total amount of gas molecules of nanoparticles decreases, indicating that high temperature is not conducive to the pyrolysis reaction of nano‐TATB. The results shed light on the complicated interplay between morphological evolution and external conditions. It provides insights into the thermal decomposition mechanism of TATB and its nanoparticles at the atomic level. Abstract : That the time evolution of the population of key decomposition products and total gas molecules with different particle size at 2000 K demonstrates that the nano‐TATB may release larger amount of gas. The amount of H2 O would soar in particular. This indicates that the nano‐TATB is likely to be a candidate for propellant.