Reversibility of the Hydrogen Transfer in TKX-50 and Its Influence on Impact Sensitivity: An Exceptional Case from Common Energetic Materials

2017 ◽  
Vol 121 (39) ◽  
pp. 21252-21261 ◽  
Author(s):  
Zhipeng Lu ◽  
Chaoyang Zhang
Keyword(s):  
Energetic Materials ◽  
Hydrogen Transfer ◽  
Exceptional Case ◽  
Impact Sensitivity

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.

Density functional study of guanidine-azole salts as energetic materials

2018 ◽  
Vol 96 (10) ◽  
pp. 949-956 ◽  
Author(s):  
Si-Yu Xu ◽  
Zhou-Yu Meng ◽  
Feng-Qi Zhao ◽  
Xue-Hai Ju
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Dft Method ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Functional Study ◽  
Detonation Properties ◽  
Geometrical Structures ◽  
Counter Ions ◽  
The Density Functional Theory

A series of guanidine cations and azole anions were designed for use as energetic salts. Their geometrical structures were optimized by the density functional theory (DFT) method. The counter ions were matched by the similar magnitude of the electron affinity (EA) of the cation and the ionization potential (IP) of the anion. The densities, heats of formation, detonation parameters, and impact sensitivity were predicted. The incorporation of guanidine cations and diazole anions are favorable to form thermal stable salts except cation A1. The diaminoguanidine cation has greater impact on the density and detonation properties of the salts than the triaminoguanidine cation. 2-Amino-3-nitroamino-4,5-nitro-dinitropyrazole is the best anion for advancing the detonation performance among all the anions. Incorporating the C=O bond into the guanidine cations enhances the density and detonation performance of the guanidine-azole salts. The salts containing III1–III4 anion have better detonation properties than HMX, indicating that these salts are potential energetic compounds. Compared with RDX or HMX, some salts with diaminoguanidine cation display lower impact sensitivity.

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.

scholarly journals Effect of Nano-Sized Energetic Materials (nEMs) on the Performance of Solid Propellants: A Review

Nanomaterials ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 133
Author(s):  
Weiqiang Pang ◽  
Chongqing Deng ◽  
Huan Li ◽  
Luigi T. DeLuca ◽  
Dihua Ouyang ◽  
...  
Keyword(s):  
Energetic Materials ◽  
Research Topic ◽  
Impact Sensitivity ◽  
Solid Propellants ◽  
Rocket Nozzle ◽  
Nano Scale ◽  
Different Types ◽  
Solid Rocket ◽  
Friction Sensitivity ◽  
The Impact

As a hot research topic, nano-scale energetic materials have recently attracted much attention in the fields of propellants and explosives. The preparation of different types of nano-sized energetic materials were carried out, and the effects of nano-sized energetic materials (nEMs) on the properties of solid propellants and explosives were investigated and compared with those of micro-sized ones, placing emphasis on the investigation of the hazardous properties, which could be useable for solid rocket nozzle motor applications. It was found that the nano-sized energetic materials can decrease the impact sensitivity and friction sensitivity of solid propellants and explosives compared with the corresponding micro-sized ones, and the mechanical sensitivities are lower than that of micro-sized particles formulation. Seventy-nine references were enclosed.

scholarly journals Correlation between the self-sustaining ignition ability and the impact sensitivity of energetic materials

2020 ◽  
Vol 1 (1) ◽  
pp. 40-49 ◽  
Author(s):  
Xiaoxue Xiong ◽  
Xudong He ◽  
Ying Xiong ◽  
Xianggui Xue ◽  
Haijun Yang ◽  
...  
Keyword(s):  
Energetic Materials ◽  
Impact Sensitivity ◽  
The Self ◽  
The Impact

scholarly journals Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics

2020 ◽  
Vol 26 (4) ◽  
Author(s):  
Tomas L. Jensen ◽  
John F. Moxnes ◽  
Erik Unneberg ◽  
Dennis Christensen
Keyword(s):  
Bayesian Analysis ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Energetic Materials ◽  
Impact Sensitivity ◽  
Model Complexity ◽  
Coefficient Of Determination ◽  
Nitrate Esters ◽  
Bond Dissociation ◽  
The Impact

Abstract In order to predict the impact sensitivity of high explosives, we designed and evaluated several models based on the trigger linkage hypothesis and the Arrhenius equation. To this effect, we calculated the heat of detonation, temperature of detonation, and bond dissociation energy for 70 energetic molecules. The bond dissociation energy divided by the temperature of detonation proved to be a good predictor of the impact sensitivity of nitroaromatics, with a coefficient of determination (R2) of 0.81. A separate Bayesian analysis gave similar results, taking model complexity into account. For nitramines, there was no relationship between the impact sensitivity and the bond dissociation energy. None of the models studied gave good predictions for the impact sensitivity of liquid nitrate esters. For solid nitrate esters, the bond dissociation energy divided by the temperature of detonation showed promising results (R2 = 0.85), but since this regression was based on only a few data points, it was discredited when model complexity was accounted for by our Bayesian analysis. Since the temperature of detonation correlated with the impact sensitivity for nitroaromatics, nitramines, and nitrate esters, we consider it to be one of the leading predictive factors of impact sensitivity for energetic materials.

scholarly journals Preparation and Characterization of TATB/VitonA Nanocomposites

2018 ◽  
Vol 2018 ◽  
pp. 1-9 ◽  
Author(s):  
Wenzheng Xu ◽  
Zhaoying Pang ◽  
Jingyu Wang ◽  
Chao Ping ◽  
Jie Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Particle Size ◽  
Energetic Materials ◽  
Raw Materials ◽  
Sustainable Use ◽  
Impact Sensitivity ◽  
Dynamics Simulation ◽  
Spray Method ◽  
Particle Size Analyzer ◽  
Ultrasonic Assisted

Nano-TATB particles were prepared by an ultrasonic-assisted spray method. Molecular dynamics simulation was used to select the best binder—VitonA. Then, using VitonA as a binder, TATB/VitonA nanocomposites were prepared by a compressed air spray evaporation method and the formation mechanism of TATB/VitonA nanocomposites was proposed. Meanwhile, the crystal morphology, particle size, crystal structure, thermal decomposition properties, and impact sensitivity properties of the raw materials of TATB, the prepared nano-TATB particles, and the TATB/VitonA nanocomposites were characterized by a scanning electron microscope (SEM), laser particle size analyzer (LPSA), X-ray diffractometer (XRD), differential scanning calorimeter (DSC), and impact sensitivity instrument. The detonation performances of TATB/VitonA were calculated by the EXPLO5 program. The results indicated that the size of TATB/VitonA nanocomposites was 0.5–1 μm. The results also indicated that TATB/VitonA nanocomposites were composed of many nano-TATB particles (40–60 nm). The crystal structure of TATB/VitonA nanoparticles was not changed. The activation energy of TATB/VitonA nanocomposites was higher than nano-TATB particles by 42.62 kJ·mol−1, and the characteristic drop of the proportion of TATB/VitonA nanocomposites was higher than nano-TATB particles by 13.8 cm. The thermal stability of TATB/VitonA nanocomposites was higher, while their mechanical sensitivities were lower, which showed potential for sustainable use in the field of energetic materials.

Relationship between the crystal packing and impact sensitivity of energetic materials

CrystEngComm ◽  
2018 ◽  
Vol 20 (6) ◽  
pp. 837-848 ◽  
Author(s):  
Beibei Tian ◽  
Ying Xiong ◽  
Lizhen Chen ◽  
Chaoyang Zhang
Keyword(s):  
Crystal Engineering ◽  
Energetic Materials ◽  
Crystal Packing ◽  
Impact Sensitivity ◽  
Packing Structure ◽  
High Concern

The crystal packing structure–safety (usually represented by sensitivity) relationships of energetic materials (EMs) are requisite to set a basis for tailoring new ones with the desired safety by means of crystal engineering, because safety is one of the two most important properties of EMs for which there is always a high concern.

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