Hydrogen Transfer in Energetic Materials from ReaxFF and DFT Calculations

2017 ◽  
Vol 121 (16) ◽  
pp. 3019-3027 ◽  
Author(s):  
Oleg V. Sergeev ◽  
Alexey V. Yanilkin
Keyword(s):  
Dft Calculations ◽  
Energetic Materials ◽  
Hydrogen Transfer

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.

The effect of nitro groups on N2 extrusion from aromatic azide-based energetic materials

2019 ◽  
Vol 43 (38) ◽  
pp. 15326-15334
Author(s):  
Ashley L. Shoaf ◽  
Craig A. Bayse
Keyword(s):  
Dft Calculations ◽  
Energetic Materials ◽  
Activation Barriers ◽  
Aromatic Azide

ortho nitroaromatic azides extrude N2 through cyclization to a benzofuroxan derivative. DFT calculations show that steric and electronic factors influence the activation barriers for extrusion in energetic materials.

Reversible intramolecular hydrogen transfer: a completely new mechanism for low impact sensitivity of energetic materials

2019 ◽  
Vol 21 (5) ◽  
pp. 2397-2409 ◽  
Author(s):  
Ying Xiong ◽  
Yu Ma ◽  
Xudong He ◽  
Xianggui Xue ◽  
Chaoyang Zhang
Keyword(s):  
Energetic Materials ◽  
Hydrogen Transfer ◽  
Impact Sensitivity ◽  
Molecular Decomposition ◽  
Long Time ◽  
Intramolecular Hydrogen

The intramolecular H transfer of energetic NO2-compounds has been recognized as a possible primary step in triggering molecular decomposition for a long time.

scholarly journals Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 7004
Author(s):  
Jing Zhou ◽  
Chongmin Zhang ◽  
Huan Huo ◽  
Junlin Zhang ◽  
Zihui Meng ◽  
...  
Keyword(s):  
Energetic Materials ◽  
Hydrogen Transfer ◽  
Thermal Studies ◽  
Thermal Stabilization ◽  
Kinetic Studies ◽  
Physicochemical Characteristics ◽  
Release Process ◽  
Gaseous Products ◽  
Design And Synthesis ◽  
Nitrogen Bonds

Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-226). Both the experimental and theoretical results proved the active aromatic N-H moiety would cause incredible variations in the physicochemical characteristics of the obtained energetic materials. Thermal behaviors and kinetic studies of the two related dinitropyrazole-based energetic structures showed that impressive thermal stabilization could be achieved after the trimerization, but also would result in a less concentrated heat-release process. Detailed analysis of condensed-phase systems and the gaseous products during the thermal decomposition processes, and simulation studies based on ReaxFF force field, indicated that the ring opening of LLM-116 was triggered by hydrogen transfer of the active aromatic N-H moiety. In contrast, the initial decomposition of LLM-226 was caused by the rupture of carbon-nitrogen bonds at the diazo moiety.

scholarly journals Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface

2018 ◽  
Vol 20 (17) ◽  
pp. 12112-12119 ◽  
Author(s):  
S. Liu ◽  
D. Baugh ◽  
K. Motobayashi ◽  
X. Zhao ◽  
S. V. Levchenko ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Hydrogen Transfer Reaction ◽  
Bending Mode ◽  
Plane Bending ◽  
Double Hydrogen

A pronounced anharmonicity of the N–H stretching mode in porphycene on Cu(110) is observed in the STM action and conductance spectra. DFT calculations find a strong intermode coupling of the N–H stretching with an in-plane bending mode within porphycene on the surface.

Radical reactions of borohydrides

2014 ◽  
Vol 12 (48) ◽  
pp. 9733-9742 ◽  
Author(s):  
Takuji Kawamoto ◽  
Ilhyong Ryu
Keyword(s):  
Dft Calculations ◽  
Hydrogen Transfer ◽  
State Of The Art ◽  
Review Article ◽  
Transfer Mechanism ◽  
Radical Reactions

This review article focuses on state-of-the-art borohydride based radical reactions, also covering earlier work, kinetics and some DFT calculations with respect to the hydrogen transfer mechanism.

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