Influence mechanism of water mist containing dimethyl methylphosphonate on hydrogen-air explosions
Yuanchen XIA, Bin ZHANG, Boqiao WANG
et al.
Hydrogen is a renewable, carbon-free energy carrier and an important chemical feedstock. However, its high burning velocity and low ignition energy render it more hazardous than conventional fuels. To effectively control the explosion intensity of hydrogen-air mixtures in confined spaces and elucidate the suppression mechanism of micron-sized water mist containing dimethyl methylphosphonate (O=P(CH3)(OCH3)2), a rectangular constant-volume combustion chamber was first constructed, and a schlieren optical system was employed to capture fine flame structures under the addition of the suppressant. Secondly, based on the kinetic models proposed by Jayaweera et al. and Jing et al., a coupled chemical kinetic mechanism for O=P(CH3)(OCH3)2 was developed and validated for accuracy. Lastly, the influence of O=P(CH3)(OCH3)2-containing fine water mist on flame instability structures, mean flame speed, explosion overpressure, and mean pressure rise rate was then investigated under different equivalence ratios, together with the chemical kinetic mechanism and pathways governing hydrogen-air deflagration suppression. Results indicate that water mist containing O=P(CH3)(OCH3)2 promotes the formation of cellular structures on the flame front, thereby inducing flame instability. At equivalence ratios of 0.8, 1.0, and 1.5, the O=P(CH3)(OCH3)2-laden water mist effectively reduces the average flame speed (with reductions ranging from 24.2% to 47.2%) and suppresses the formation of tulip flames, which are replaced by wrinkled flame structures. The mist suppresses the pressure rise rate by reducing the laminar flame speed, but simultaneously enhances flame instability, which tends to increase the pressure rise rate. The overall suppression performance (with pressure reduction ranging from 41.0% to 65.8%) results from the coupling of these two opposing effects. Additionally, the O=P(CH3)(OCH3)2-laden mist achieves effective explosion suppression by reducing the concentrations of H∙, O∙, and OH∙ radicals, with reductions exceeding 80%. The physical suppression arises from pre-flame cooling and dilution effects of the water mist, while the chemical suppression is attributed to the decomposition of O=P(CH3)(OCH3)2 into phosphorus-containing radicals such as HOPO∙, HOPO2∙, HPO2∙, PO(OH)2∙, and PO(H)(OH)∙. These species scavenge reactive H∙ and OH∙ radicals, promoting the formation of stable products like H2 and H2O, thereby interrupting the chain reactions in hydrogen-air explosions.
Explosives and pyrotechnics
Crash responses of a blended-wing-body civil aircraft at different vertical velocities
Chunyu BAI, Siwuwei CHENG, Jiang XIE
et al.
Significant structural and layout disparities exist between the blended wing body (BWB) civil aircraft and conventional cylindrical fuselage metal aircraft. These differences render the impact resistance characteristics of the non-circular fuselage structure and the injury mechanisms for occupants unclear. To address this, a 460-seat BWB aircraft model was developed based on the pultruded rod stitched efficient unitized structure (PRSEUS) proposed by the National Aeronautics and Space Administration (NASA). The aircraft features a wingspan of 80 meters, a range of approximately 16,000 km, a cruising Mach number of 0.85, and a cruising altitude of 11 000 m. Three typical loading conditions were employed to evaluate the strength and stiffness of the BWB structure: critical maneuvering loads (2.5g positive overload and −1.0g negative overload) and cabin pressurization loads (double the cabin pressurization load). Through iterative structural design optimization, the model was confirmed to meet these typical loading requirements while demonstrating sufficient safety margins. The model incorporated all major structural components of the BWB configuration, including skin, frames, stringers, cargo floor, cabin floor, support columns, and fuselage ribs. In the finite element modeling process, elements with minimal influence on the crash response were reasonably simplified to reduce computational complexity. For instance, the outer wings and engines were simplified as concentrated mass points, and the cabin seats and passengers were modeled as concentrated masses fixed to the seat rails. The primary structural components, such as the skin, stringers, floor, and floor beams, were constructed from AS4 carbon fiber composite laminates and modeled using shell elements. The pultruded rods were made of AS4 carbon fiber composite and modeled using beam elements. The foam core of the frames and fuselage ribs were made of Rohacell-110-WF foam material and modeled using solid elements. The remaining structures were made of 7075 aluminum alloy and modeled using shell elements. The final model had a total mass of 162.87 tons and consisted of 2 679 991 elements. Five vertical impact velocities ranging from 7.92 to 9.14 m/s were selected to analyze the cabin space integrity, acceleration response of the cabin floor, and the impact characteristics of the primary load-bearing structures. The results indicate that the cabin area of the lift-body fuselage remains largely intact under the different impact velocities. The primary damage occurs below the cabin floor, with compressive damage concentrated in the lower structures of the middle and aft fuselage. The survivable space is preserved. Compared to a round-section fuselage, the deformation of the BWB frames is relatively small, and upward bulging is not significant, making it challenging to form effective plastic hinges. During the crash, the acceleration load distribution of the blended wing body-integrated aircraft exhibits a decreasing trend from the central aisle to the sides of the fuselage, with peak acceleration loads being higher at the central aisle. Under all five crash conditions, passenger injury levels at various cabin positions fall within the serious but acceptable and safe regions. Regarding structural energy absorption, the frames are identified as the primary energy-absorbing structures, followed by the fuselage ribs. However, the cargo pillars do not effectively crush and absorb energy. For future crashworthiness design of BWB civil aircraft, the cargo structure should be a key consideration.
Explosives and pyrotechnics
Influence of reaction equilibrium on thermodynamic model calculations of quasi-static pressure for confined TNT explosions
Yang HUANG, Suwen CHEN, Jian ZHOU
The quasi-static pressure thermodynamic model for confined explosions provides an effective characterization of pressure evolution with mass-to-volume ratio m/V, and derivation of physical quantities such as gas adiabatic index from products and temperature. However, the thermodynamic model based on detonation and combustion equations that neglects reaction equilibrium demonstrates growing deviations from the quasi-static pressure curve in UFC 3-340-02 blast-resistant design standard after carbon precipitates in detonation products, and existing research inadequately addresses the necessity of incorporating reaction equilibrium for various physical quantities in TNT confined explosion thermodynamic models. In order to investigate the influence of reaction equilibrium on thermodynamic calculation results, the model neglecting reaction equilibrium was modified based on the energy conservation equation of isochoric processes and the solid carbon precipitation phenomenon. The modified model has a consistency with the UFC curve for m/V≥0.371 kg/m3. Then, a comparative analysis was conducted on the results of thermodynamic models considering and not considering the reaction equilibrium based on the unified solution framework. The results indicate that incorporating chemical equilibrium into quasi-static pressure calculation introduces a maximum relative deviation below 20%, and critical thresholds alters, i.e., the m/V for carbon precipitation shifts from 0.371 to 3.850 kg/m3, and peak temperature transitions from 0.371 to 0.680 kg/m3. Significant divergence in mole numbers of product composition emerges progressively when m/V exceeds 0.1 kg/m3. Therefore, the reaction equilibrium-based thermodynamic model is a more rational choice for calculating quantities related to components and temperature in TNT confined explosions with m/V>0.1 kg/m3. Finally, a simplified calculation method for products, temperature, and pressure during the quasi-static phase of TNT confined explosions considering reaction equilibrium is proposed based on symbolic regression algorithm. The research contributes to a theoretical understanding of equilibrium effects on thermodynamic model results and the practical implementation of rapid parameter estimation in TNT confined explosion scenarios.
Explosives and pyrotechnics
Detection of an Explosive Outflow in G34.26+0.15
Namitha Issac, Xing Lu, Tie Liu
et al.
This paper reports on the detection of a likely explosive outflow in the high-mass star-forming complex G34.26+0.15, adding to the small number (six) of explosive outflows detected so far. ALMA CO(2-1) and SiO(5-4) archival observations reveal multiple outflow streamers from G34.26+0.15, which correlate well with H2 jets identified from Spitzer-IRAC 4.5 um and [4.5]/[3.6] flux ratio maps. These nearly linear outflow streamers originate from a common center within an ultracompact HII region located in the complex. The velocity spread of the outflow streamers ranges from 0 to 120 km/s. The radial velocities of these streamers follow the Hubble-Lemaître velocity law, indicating an explosive nature. From the CO emission, the total outflow mass, momentum, and outflow energy are estimated to be ~264 M_sun, 4.3*10^3 M_sun km/s, and 10^48 erg, respectively. The event triggering the outflow may have occurred about 19,000 years ago and could also be responsible for powering the expanding UC HII region, given the similar dynamical ages and positional coincidence of the UC HII region with the origin of the outflow. The magnetic field lines in the region associated with G34.26+0.15 also appear to align with the direction of the outflow streamers and jets, possibly being dragged by the explosive outflow.
Exploring the combustion mechanism of single micron-sized aluminum particles with a numerical model
Xinzhe Chen, Jiaxin Liu, Yabei Xu
et al.
In this work, we explore the combustion mechanism of single micron-sized aluminum particles using a numerical model. The Burcat database and Catoire mechanism is considered as the thermodynamic data and the kinetic mechanism for our numerical model of aluminum combustion. Two independent experiments, including particle temperature profiles, ignition delay and burning time, are selected to evaluate the performance of the numerical model. The model shows great agreement for all considered properties. A parametric study is further conducted to identify the effect of involved physical parameters on the combustion process. The diffusion coefficient (D) of oxidizers and the activation energy of surface kinetics (Esurf) and evaporation coefficient (α) of aluminum impact the particle temperature the most. Burning time is most sensitive to the activation energy of surface kinetics (Esurf). The optical measurement in a solid propellant combustion indicates that the contact angle of the oxide cap on Al particle is between 10° and 20°. It is found that the selection of contact angle of the oxide cap significantly impacts the prediction of combustion time and residual of active aluminum. The current work highlights the importance of physical properties on the prediction of Al combustion, suggesting that more detailed evaluation from experiments and theory is encouraged.
Explosives and pyrotechnics
Incident impact of Mach reflection wave configuration at a planar heavy/light interface
Jingqi GUO, Yizhan LU, Enlai ZHANG
et al.
The evolution of a planar heavy/light gas interface (SF6/N2) subjected to a perturbed shock wave produced by diffracting a planar incident shock over a rigid cylinder is investigated by numerical and theoretical analysis, particularly focusing on the incident impact stage of Mach reflection wave configuration. While the Mach number of incident planar shock wave is 1.8, numerical schlieren images of the Mach reflection wave over a rigid cylinder are provided, and the wave evolution during the incident impact on the heavy/light interface is quantitatively analyzed. Utilizing the three-shock theory, a theoretical solution describing the refraction process is derived, which accurately predicts the post-refraction shock wave shape, as well as the velocity perturbation and circulation deposition on the interface. Additionally, by drawing shock polar curves and rarefaction wave characteristic lines, the pressure changes and flow deflection across the wave configuration during the incident impact process are straightly described. Both the results of theoretical analysis and numerical simulation indicate that the differences in shock intensity and incident angles within the Mach reflection wave configuration lead to the velocity perturbation on the interface. And the tangential velocity caused by the shock impact results in circulation deposition on the interface. Velocity perturbation and circulation deposition dominate the early evolution of the heavy/light interface.
Explosives and pyrotechnics
Chemical compatibility of energetic metal complexes with polymers by thermal analytical techniques
Priyanka Singla, Rajesh Kumar, Pramod Kumar Soni
et al.
Energetic metal complexes have been established to be effective combustion catalyst for energetic composites and propellants with improved performance. Chemical compatibility is an important aspect in the development of novel energetic composites which are related to safe processing, handling, and storage. In the present paper, the compatibility of energetic metal complexes [Zn(atrz)(DNBA)2(H2O)2]n (complex 1) and [Cd(atrz)(DNBA)2(H2O)2]n (complex 2) with Viton A and epoxy resin as polymer binder are studied by thermal analytical techniques. The compatibility was studied through vacuum stability test (VST), thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) according to standardization agreement (STANAG) 4147 method. Furthermore, physicochemical methods including powder X-ray diffraction (PXRD) and Fourier transform infrared spectroscopy (FTIR) are used to support the thermal analytical methods. The VST results indicate that the volume of gases evolved for complex 1/Viton A, complex 1/epoxy resin, complex 2/Viton A, and complex 2/epoxy resin is found to be 0.545 mL/g, 0.86 mL/g, 0.403 mL/g, and 0.884 mL/g, respectively, indicating high compatibility with one another. According to the STANAG 4147 criteria, the DSC/DTG data demonstrate that the difference in Tmax is less than 2 °C for all the admixtures, suggesting that the polymer binders under investigation are compatible with complexes. TG results demonstrate that the mass loss difference is less than 4 % for all admixtures, indicating good compatibility. The essential additional information offered by the supplementary non-thermal FTIR and PXRD techniques confirm that no reaction occurs between metal complex and polymer. SEM micrographs exhibit that metal complex crystals are embedded in the polymer matrix.
Explosives and pyrotechnics
Design and mechanical behaviors of an anti-shock composite protective layer for offshore wind power dynamic cable
Yong SUN, Zhaoxiu JIANG, Yonggang WANG
To address the fracture problem of dynamic submarine cables and their protective sheaths caused by friction and collision with wind turbine platforms under harsh sea conditions, a multi-impact resistant composite protective layer was designed using ethylene vinyl acetate (EVA) foam and rubber as the main materials, which possess high elasticity and excellent cushioning properties. Mechanical property tests were conducted on EVA foam materials with various relative densities under different loading conditions using a universal testing machine and drop hammer. Energy absorption efficiency, densification strain, plateau stress and maximum specific energy absorption were introduced to characterize the mechanical properties of EVA foam. The effects of relative density, strain rate and repeated loading on the energy absorption characteristics of EVA foam were revealed. Based on the matching relationship between the energy absorption per unit volume of EVA foam and the kinetic energy of dynamic submarine cables to be absorbed, the optimal thickness of the protective layer was determined, and composite protective layer specimens were fabricated. Subsequently, drop hammer impact tests were performed to compare the cushioning and energy absorption characteristics of the composite protective layer with other materials, preliminarily verifying its high energy absorption efficiency. Further drop hammer impact tests were conducted to investigate the effects of impact energy and loading cycles on the cushioning and energy absorption characteristics of the composite protective layer. The experimental results displayed that: (1) under single impact, the peak force and maximum displacement of the composite protective layer showed a linear positive correlation with the drop hammer mass and impact velocity, with energy absorption efficiency reaching 85%; (2) under multiple impacts, the mechanical properties of the composite protective layer exhibited remarkable stability-the maximum displacement in the fourth impact increased by only 5.5% compared with the first impact, with fluctuations in energy absorption value and instantaneous rebound rate remaining below 5%. The composite protective layer demonstrates unique mechanical properties that provide effective long-term protection for dynamic submarine cables under harsh marine conditions.
Explosives and pyrotechnics
A multi-robot system for the detection of explosive devices
Ken Hasselmann, Mario Malizia, Rafael Caballero
et al.
In order to clear the world of the threat posed by landmines and other explosive devices, robotic systems can play an important role. However, the development of such field robots that need to operate in hazardous conditions requires the careful consideration of multiple aspects related to the perception, mobility, and collaboration capabilities of the system. In the framework of a European challenge, the Artificial Intelligence for Detection of Explosive Devices - eXtended (AIDEDeX) project proposes to design a heterogeneous multi-robot system with advanced sensor fusion algorithms. This system is specifically designed to detect and classify improvised explosive devices, explosive ordnances, and landmines. This project integrates specialised sensors, including electromagnetic induction, ground penetrating radar, X-Ray backscatter imaging, Raman spectrometers, and multimodal cameras, to achieve comprehensive threat identification and localisation. The proposed system comprises a fleet of unmanned ground vehicles and unmanned aerial vehicles. This article details the operational phases of the AIDEDeX system, from rapid terrain exploration using unmanned aerial vehicles to specialised detection and classification by unmanned ground vehicles equipped with a robotic manipulator. Initially focusing on a centralised approach, the project will also explore the potential of a decentralised control architecture, taking inspiration from swarm robotics to provide a robust, adaptable, and scalable solution for explosive detection.
Novel approach for preparation of the energy-safety balanced cocrystals of attractive nitramines via coagglomeration
Veerabhadragouda B Patil, Svatopluk Zeman
Co-agglomeration unique crystal engineering approach; in which the co-precipitated micro-particles of nitramines with other energetic materials co-agglomerated by the slurry method; to modify the energetic properties of attractive nitramines like CL20, HMX, BCHMX, and RDX etc. The interesting properties and structural modifications in newly prepared co-agglomerated crystals (CACs) interesting one are discussed here. There are notable variations in the crystal morphologies and packing of crystals, including key properties like relatively high density, melting point, impact sensitivity, and detonation properties. These CACs are in the overwhelming and majority showing properties like co-crystals. Apart from these aspects, co-agglomeration provides a huge opportunity to tune the key properties and performance of existing energetic materials and is easy to scale-up for the industrial level. These preliminary results also suggest that chemical engineering factors are involved in the preparation of CACs and have tremendous improvements than the conventional crystallization. With technological optimization this method can be employable industrial scale production.
Explosives and pyrotechnics
Multi-hole grid thruster plume simulation model based on single grid aperture analytical model
Ziping Wang, Daoman Han, Guangqing Xia
et al.
This paper presents a plume divergence angle prediction model for ion thruster. Firstly, an analytical model using Gaussian distribution for single grid hole plume is proposed. The parameters of this single hole model are obtained from the particle simulation results of ion optics which utilizes the immersed finite element Particle-in-cell Monte Carlo collision (IFE-PIC-MCC) method. Then, by the extension of the single hole model, a three-dimensional plume model for the whole ion optics is proposed. This plume model can be used to predict the divergence angle of ion thruster plume. Finally, a numerical example with the simulation of a 217-hole ion optics is provided to demonstrate the features of the proposed method.
Explosives and pyrotechnics
Recent application of porous materials in explosives: A mini-review
Junzhuo Li, Yuanjing Wang, Kaifeng Lin
et al.
Nowadays, porous structures have exhibited many novel characteristics in the microstructure design of energetic materials, which possesses a unique impact on the macroscopic properties of energetic materials, and thus have exhibited a wide range of application prospects. In this review, several typical porous structures were introduced from the aspects of synthesis, performance and structure, and the main research progress of porous structures applied to the design of energetic materials in recent years was reviewed. Specifically, this article discussed the impact of nanopores, ordered structures and high specific surface areas on the safety and energy release of typical energetic materials, and focused on research area including the explosive adsorption and detection, new host-guest explosives, and new porous energetic materials. At the end of the review, an outlook and discussion were provided on the development trend of the combination of porous structure and explosives.
Explosives and pyrotechnics
An aspherical distribution for the explosive burning ash of core-collapse supernovae
Qiliang Fang, Keiichi Maeda, Hanindyo Kuncarayakti
et al.
It is widely believed that asphericity in the explosion is the crucial ingredient leading to successful core-collapse (CC) supernovae. However, direct observational evidence for the explosion geometry and for the connection with the progenitor properties are still missing. Based on the thus-far largest late-phase spectroscopic sample of stripped-envelope CC supernovae, we demonstrate that about half of the explosions exhibit a substantial deviation from sphericity. For these aspherical CC supernovae, the spatial distributions of the oxygen-burning ash and the unburnt oxygen, as traced by the profiles of [Ca II] λλ7291,7323 and [O i] λλ6300,6363 emissions, respectively, appear to be anticorrelated, which can be explained if the explosion is bipolar and the oxygen-rich material burnt into two detached iron-rich bubbles. Our combined analysis of the explosion geometry and the progenitor mass further suggests that the degree of asphericity grows with the mass of the carbon-oxygen core, which may be used to guide state-of-the-art simulations of CC supernova explosions.
en
astro-ph.HE, astro-ph.SR
Pathways to explosive transitions in interacting contagion dynamics
Santiago Lamata-Otín, Jesús Gómez-Gardeñes, David Soriano-Paños
Yet often neglected, dynamical interdependencies between concomitant contagion processes can alter their intrinsic equilibria and bifurcations. A particular case of interest for disease control is the emergence of explosive transitions in epidemic dynamics coming from their interactions with other simultaneous processes. To address this problem, here we propose a framework coupling a standard epidemic dynamics with another contagion process, presenting a tunable parameter shaping the nature of its transitions. Our model retrieves well-known results in the literature, such as the existence of first-order transitions arising from the mutual cooperation of epidemics or the onset of explosive transitions when social contagions unidirectionally drive epidemics. We also reveal that negative feedback loops between simultaneous dynamical processes might suppress explosive phenomena, thus increasing systems robustness against external perturbations. Our results render a general perspective towards finding different pathways to explosive phenomena from the interaction of contagion processes.
Theoretical study on the interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO dominated double gas molecule
Cai Wan, Rui Jia, Xiurong Yang
et al.
The interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO dominated double gas molecule was studied at the 6–311G(d,p) basis set level by density functional theory B3LYP-D3 method. The geometric structures of six interaction systems were optimized, and the optimized configurations were analyzed by electronic properties, infrared chromatography and independent gradient model to reveal the essence of intermolecular interaction. The results shows that NONO2, NON2, NOCO, NOCO2 and NOHCN are co-adsorbed on the surface of the compound in physical form, and the binding energies are −77.62 kJ/mol, −24.24 kJ/mol, −27.43 kJ/mol, −39.28 kJ/mol and −36.29 kJ/mol, respectively. The van der Waals interaction between gas molecules makes the three molecular interaction system have synergistic adsorption or competitive adsorption effect. Among them, the synergistic effect of NONO2 co-adsorption system is the biggest, and there is a strong attraction between NO and NO2 molecules. Compared with the interaction system of single gas molecule with cis-2 bis(benzofuro) [60]fullerene derivative, the interaction intensity of double gas molecule with the derivative is significantly improved.
Explosives and pyrotechnics
A short review of challenges and prospects of boron-laden solid fuels for ramjet applications
Saugata Mandal, Syed Alay Hashim, Arnab Roy
et al.
This short review article explores the advancement, challenges, and prospects of boron-laden solid fuel for ramjet. The energetic aspect of boron combustion is well known, but the complications associated with its efficient combustion persist and must be overcome to harness its potential completely. The strategies like coating, adding additives, and utilizing boron nanoparticles, which may improve its combustion performance, are widely studied. The latest development in advanced rocket propulsion systems, i.e., using a hybrid fuel-based gas generator for ducted rockets or air augmentation of hybrid rockets, seems a feasible idea; as it can provide two-stage combustion, which may significantly promote and improve the combustion performance of boron hence the specific impulse. Since it utilizes hybrid fuel, it retains its advantages of it as well as its drawbacks. To mitigate these drawbacks, various strategies/suggestions are briefly discussed here. A fundamental aspect of boron combustion must be fully understood and addressed for its applications in advanced propulsion systems.
Explosives and pyrotechnics
Explosive rigidity percolation in kirigami
Gary P. T. Choi, Lucy Liu, L. Mahadevan
Controlling the connectivity and rigidity of kirigami, i.e. the process of cutting paper to deploy it into an articulated system, is critical in the manifestations of kirigami in art, science and technology, as it provides the resulting metamaterial with a range of mechanical and geometric properties. Here we combine deterministic and stochastic approaches for the control of rigidity in kirigami using the power of $k$ choices, an approach borrowed from the statistical mechanics of explosive percolation transitions. We show that several methods for rigidifying a kirigami system by incrementally changing either the connectivity or the rigidity of individual components allow us to control the nature of the explosive transition by a choice of selection rules. Our results suggest simple lessons for the design and control of mechanical metamaterials.
en
cond-mat.soft, cond-mat.mtrl-sci
Synthesis of explosive peroxides using unrecognised explosive precursors - percarbonates and perborates
Klaudia Pawlus, Mateusz Kwiatkowski, Agnieszka Stolarczyk
et al.
The paper reports the synthesis of an explosive peroxide using sodium perborate (SPB) and sodium percarbonate (SPC) as alternatives to hydrogen peroxide, a well-known explosives precursor. It has been reported that the oxidising agents used in the synthesis can replace hydrogen peroxide in some reactions. Consequently, we tried to assess the threat of using those substances being used for the unlawful manufacture of explosive peroxides. We have found that both SPB and SPC, allow producing the explosive peroxides with good yields and purity, as confirmed by 1H NMR and IR spectroscopy, as well as by HPLC and controlled burning experiments.
Explosives and pyrotechnics
Friction sensitivity of nitramine energetic materials: a prediction based on genetic function approximation
Sergey V. Bondarchuk
In this paper, we report a quantitative structure-property relationship (QSPR) model development for friction sensitivity prediction of nitramine energetic materials. The model is obtained by means of a sophisticated method, namely, genetic function approximation and consists of 10 descriptors. As a training set, we have applied 80 nitramine energetic materials of a few families, both molecular and salt-like. The corresponding test set included 30 compounds. As a result, we have obtained a good correlation with R2 = 0.90. Only two descriptors, the heat of formation and quadrupole components, need semi-empirical quantum-chemical calculations, while the rest ones are so-called “fast descriptors” meaning the relatively short time of the prediction. Using the obtained QSPR model along with our recent method for fast crude estimation of the detonation properties based on empirical formulas we have modified a few energetic salts in order to obtain materials with better friction sensitivity and detonation performance. This was mainly done by changing the constituting ions: thus, 10 nitramine energetic materials with improved characteristics were proposed.
Explosives and pyrotechnics
A new nitrate-based energetic molecular perovskite as a modern edition of black powder
Shao-li Chen, Yu Shang, Jun Jiang
et al.
In recent years, energetic molecular perovskites, which serve as an energetic material design platform, have shown potential for designing primary and secondary explosives. To explore their potential in gunpowder and pyrotechnics, this study constructed a new nitrate-bridged molecular perovskite, (H2dabco)[K(NO3)3] (DAN-2, H2dabco2+ = 1,4-diazabicyclo-[2.2.2.]octane-1,4-diium), based on potassium nitrate—a major component of black powder. The single-crystal structure analysis indicated that DAN-2 possesses a cubic perovskite structure in the space group Pm 3¯ m. Theoretical calculations revealed that DAN-2 has an energy level slightly higher than TNT and much higher than black powder. Adding DAN-2 into a typical propellant formulation can increase the impetus while significantly lowering the flame temperature. Moreover, DAN-2 has a lower sensitivity (IS = 29 J, FS > 360 N) than TNT (IS = 15 J, FS = 360 N). It is worth mentioning that DAN-2 can avoid the environmental concern of sulfide-induced acid rain since it does not bear any sulfur. Therefore, DAN-2 can be considered a new single explosive and a modern edition of black powder obtained via mixing oxidative KNO3 and a reductive organic fuel at the molecular scale. Furthermore, it displays promising potential in the field of gunpowder and pyrotechnics.