Elucidating the Decomposition Mechanism of Energetic Materials with Geminal Dinitro Groups Using 2-Bromo-2-nitropropane Photodissociation

2013 ◽  
Vol 117 (39) ◽  
pp. 9531-9547 ◽  
Author(s):  
Ryan S. Booth ◽  
Chow-Shing Lam ◽  
Matthew D. Brynteson ◽  
Lei Wang ◽  
Laurie J. Butler
Keyword(s):  
Energetic Materials ◽  
Decomposition Mechanism

Early Thermal Decay of Energetic Hydrogen- and Nitro-Free Furoxan Compounds: The Case of DNTF and BTF

2021 ◽  
Author(s):  
Shuangfei Zhu ◽  
Wei Yang ◽  
Qiang Gan ◽  
Nianshou Cheng ◽  
Changgen Feng
Keyword(s):  
Thermal Decomposition ◽  
Energetic Materials ◽  
Decomposition Mechanism ◽  
Thermal Decomposition Mechanism ◽  
Thermal Decay

Exploring the initial reactions of H-free and nitro-free energetic materials could enrich our understanding into the thermal decomposition mechanism of various energetic materials (EMs). In this work, two furoxan compounds,...

scholarly journals Initial Decomposition Mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under Shock Loading: ReaxFF Parameterization and Molecular Dynamic Study

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4808
Author(s):  
Lixiaosong Du ◽  
Shaohua Jin ◽  
Pengsong Nie ◽  
Chongchong She ◽  
Junfeng Wang
Keyword(s):  
Molecular Dynamic ◽  
Particle Velocity ◽  
Energetic Materials ◽  
Hydrogen Transfer ◽  
Shock Loading ◽  
Computational Cost ◽  
Shock Velocity ◽  
Decomposition Mechanism ◽  
Velocity Equation ◽  
Dissociation Curves

We report a reactive molecular dynamic (ReaxFF-MD) study using the newly parameterized ReaxFF-lg reactive force field to explore the initial decomposition mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under shock loading (shock velocity >6 km/s). The new ReaxFF-lg parameters were trained from massive quantum mechanics data and experimental values, especially including the bond dissociation curves, valence angle bending curves, dihedral angle torsion curves, and unimolecular decomposition paths of 3-Nitro-1,2,4-triazol-5-one (NTO), 1,3,5-Trinitro-1,3,5-triazine (RDX), and 1,1-Diamino-2,2-dinitroethylene (FOX-7). The simulation results were obtained by analyzing the ReaxFF dynamic trajectories, which predicted the most frequent chain reactions that occurred before NTO decomposition was the unimolecular NTO merged into clusters ((C2H2O3N4)n). Then, the NTO dissociated from (C2H2O3N4)n and started to decompose. In addition, the paths of NO2 elimination and skeleton heterocycle cleavage were considered as the dominant initial decomposition mechanisms of NTO. A small amount of NTO dissociation was triggered by the intermolecular hydrogen transfer, instead of the intramolecular one. For α-NTO, the calculated equation of state was in excellent agreement with the experimental data. Moreover, the discontinuity slope of the shock-particle velocity equation was presented at a shock velocity of 4 km/s. However, the slope of the shock-particle velocity equation for β-NTO showed no discontinuity in the shock wave velocity range of 3–11 km/s. These studies showed that MD by using a suitable ReaxFF-lg parameter set, could provided detailed atomistic information to explain the shock-induced complex reaction mechanisms of energetic materials. With the ReaxFF-MD coupling MSST method and a cheap computational cost, one could also obtain the deformation behaviors and equation of states for energetic materials under conditions of extreme pressure.

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