This study presents a predictive model for condensed-phase heats of formation of metal-containing energetic complexes(MCECs)and energetic metal-organic frameworks(EMOFs),leveraging a dataset of 148 compounds.Using ele...This study presents a predictive model for condensed-phase heats of formation of metal-containing energetic complexes(MCECs)and energetic metal-organic frameworks(EMOFs),leveraging a dataset of 148 compounds.Using elemental composition,triazole rings,and metal presence,the model achieves high accuracy(R^(2)>0.94,mean absolute error(MAE)≈390 kJ/mol)for screening high-energy materials.It outperforms prior methods,particularly for polycyclic systems,offering a practical tool for safer design and risk assessment in defense and industrial applications.展开更多
This study evaluates the stabilizing effect of lignin, extracted from Eucalyptus globulus, on an energetic composite of nitrated cellulose carbamate (NCC) plasticized with diethylene glycol dinitrate (DEGDN), compared...This study evaluates the stabilizing effect of lignin, extracted from Eucalyptus globulus, on an energetic composite of nitrated cellulose carbamate (NCC) plasticized with diethylene glycol dinitrate (DEGDN), compared to conventional stabilizers 2-nitrodiphenylamine (2-NDPA) and 1,3-dimethyl-1,3-diphenylurea (C-II). FTIR analysis confirms lignin's capacity to scavenge nitroxyl radicals formed during thermolysis of nitrocarbamate and nitrate ester bonds, thereby inhibiting decomposition. Moreover, the incorporation of C-II, 2-NDPA, and lignin significantly raised the peak temperature of the main thermolysis, as confirmed by DSC and TGA, indicating a progressive stability enhancement in the order: NCC/DEGDN < NCC/DEGDN/C-II < NCC/DEGDN/lignin < NCC/DEGDN/2-NDPA. Additionally, the effect of each stabilizer on the decomposition pathway was characterized by TGA-FTIR. The findings show that stabilizer type significantly affects the intensity of gaseous products released during decomposition without altering their nature. Notably, NH2 groups formed during NCC degradation play a key role in nitrogen conversion, particularly by reducing toxic NO emissions.展开更多
Conventional ignition methods are proving to be ineffective for low-sensitivity energetic materials,highlighting the need to investigate alternative ignition systems,such as laser-based techniques.Over the past decade...Conventional ignition methods are proving to be ineffective for low-sensitivity energetic materials,highlighting the need to investigate alternative ignition systems,such as laser-based techniques.Over the past decade,lasers have emerged as a promising solution,providing focused energy beams for controllable,efficient,and reliable ignition in the field of energetic materials.This study presents a comparative analysis of two state-of-the-art ignition approaches:direct laser ignition and laser-driven flyer ignition.Experiments were performed using a Neodymium-doped Yttrium Aluminum Garnet(Nd:YAG)laser at different energy beam levels to systematically evaluate ignition onset.In the direct laser ignition test setup,the laser beam was applied directly to the energetic tested material,while laserdriven flyer ignition utilized 40 and 100μm aluminum foils,propelled at velocities ranging from 300 to 1250 m/s.Comparative analysis with the Lawrence and Trott model substantiated the velocity data and provided insight into the ignition mechanisms.Experimental results indicate that the ignition time for the laser-driven flyer method was significantly shorter,with the pyrotechnic composition achieving complete combustion faster compared to direct laser ignition.Moreover,precise ignition thresholds were determined for both methods,providing critical parameters for optimizing ignition systems in energetic materials.This work elucidates the advantages and limitations of each technique while advancing next-generation ignition technology,enhancing the reliability and safety of propulsion systems.展开更多
Energetic materials face critical challenges in balancing energy density and safety,driving the development of low-sensitivity high-energy materials.Though vital for modern defense and civilian applications,low-sensit...Energetic materials face critical challenges in balancing energy density and safety,driving the development of low-sensitivity high-energy materials.Though vital for modern defense and civilian applications,low-sensitivity high-energy materials remain scarce,with 1,3,5-trinitro-2,4,6-triaminobenzene as the only deployed example.Planar lamellar energetic crystals,which utilize weak interlamellarπ-πstacking for mechanical energy dissipation,have shown significant promise.However,their rational design is constrained by insufficient understanding of intermolecular interaction synergy.This review synthesizes the structural features of planar lamellar energetic crystals,emphasizing three core elements:the single-atomic-thickness planar stacking architecture,the"strong intralamellar and weak interlamellar interaction"paradigm(key to balancing energy density and safety for low-sensitivity high-energy materials,LSHEMs),and the role of molecular planarity in reducing shear slip barriers.It categorizes design strategies into two frameworks:H–bonding dominated(single-component:cross-shaped assembly,strong H–bonding in high symmetric molecules;multi-component methods:tenon-and-mortise,acceptor-donor separation)and other intermolecular interactions(e.g.,π-πstacking-drivenπ-π2max model,π-hole recognition).Case studies in single/multi-component crystals confirm that these strategies tune interaction synergy to achieve target packing motifs.The review highlights that interaction engineering is pivotal for PLEC design,offering a targeted theoretical framework for rational development of LSHEMs(to address the scarcity of practical LSHEMs)and guiding future crystal engineering for energy-safety balanced systems.展开更多
This study presents an investigation into shock-induced exothermic reactions within three distinct aluminum-based energetic mixtures:aluminum/sulfur(Al/S),aluminum/copper oxide(Al/CuO),and aluminum/polytetrafluoroethy...This study presents an investigation into shock-induced exothermic reactions within three distinct aluminum-based energetic mixtures:aluminum/sulfur(Al/S),aluminum/copper oxide(Al/CuO),and aluminum/polytetrafluoroethylene(Al/PTFE).A challenge in current modeling efforts is accurately capturing the complex physical and chemical coupling under extreme loading,especially the influence of rapidly forming gaseous products in Al/PTFE mixtures on material integrity.To address this,a wide-range numerical model based on the Smoothed Particle Hydrodynamics(SPH)method was developed.This mesh-free approach manages large deformations and incorporates elastic-plastic flow,heat transfer,component diffusion,and chemical kinetics simulated using both zero-and first-order reaction schemes,favoring the latter for surface-reaction mechanisms.The proposed model takes into account gaseous reaction products,specifically aluminum fluoride(AlF3)to assess their impact on ampoule fracture dynamics.Numerical simulations,validated against experimental data,demonstrated that reaction rate,local pressure,and temperature are the primary controlling factors governing energy release and structural response.Comparative analysis revealed that although Al/CuO initiates reaction more readily(lower critical pressure/temperature),the Al/S mixture exhibits superior overall reaction efficiency under shock-wave loading,highlighting the significance of post-initiation kinetic factors.Furthermore,simulations using the conical ampoule geometry confirmed its effectiveness in generating a continuous pressure gradient,enabling systematic characterization of pressure-dependent reaction kinetics.This validated SPH model provides a powerful and predictive tool for understanding the complex behavior of energetic materials under shock-wave loading and aids in optimizing material composition for desired performance characteristics.展开更多
This paper prepared a novel as-cast W-Zr-Ti metallic ESM using high-frequency vacuum induction melting technique.The above ESM performs a typical elastic-brittle material feature and strain rate strengthening behavior...This paper prepared a novel as-cast W-Zr-Ti metallic ESM using high-frequency vacuum induction melting technique.The above ESM performs a typical elastic-brittle material feature and strain rate strengthening behavior.The specimens exhibit violent chemical reaction during the fracture process under the impact loading,and the size distribution of their residual debris follows Rosin-Rammler model.The dynamic fracture toughness is obtained by the fitting of debris length scale,approximately 1.87 MPa·m~(1/2).Microstructure observation on residual debris indicates that the failure process is determined by primary crack propagation under quasi-static compression,while it is affected by multiple cracks propagation in both particle and matrix in the case of dynamic impact.Impact test demonstrates that the novel energetic fragment performs brilliant penetration and combustion effect behind the front target,leading to the effective ignition of fuel tank.For the brittleness of as-cast W-ZrTi ESM,further study conducted bond-based peridynamic(BB-PD)C++computational code to simulate its fracture behavior during penetration.The BB-PD method successfully captured the fracture process and debris cloud formation of the energetic fragment.This paper explores a novel as-cast metallic ESM,and provides an available numerical avenue to the simulation of brittle energetic fragment.展开更多
As a prototypical high-energy-density reactive material system,metastable intermolecular composites(MICs)have attracted considerable interest owing to their customizable component configurations and interfacial archit...As a prototypical high-energy-density reactive material system,metastable intermolecular composites(MICs)have attracted considerable interest owing to their customizable component configurations and interfacial architectures.Nevertheless,their energy release characteristics are fundamentally constrained by the formation of condensed-phase products with elevated boiling points,thereby diminishing their efficacy in applications requiring rapid pressure generation or shock wave propagation.Herein,we demonstrate a molecular-level fluorination approach that enables oxygen substitution by fluorine within bismuth oxide crystalline frameworks,yielding ternary BixOyFz crystals with atomically precise F/O stoichiometric control through systematic solvent polarity engineering.This energetics system,designed through a multilevel regulation strategy,realizes stepwise redox reactions of Al–F and Al–O during energy release,with the partitioning between these redox pathways being precisely allocable through hierarchical regulation.Furthermore,the pre-ignition reaction(PIR)between BixOyFz and Al2O3(the inert passivation shell of Al)weakens the passivation layer,lowering the ignition threshold.The in situ generation of low-boiling-point AlF3 promotes rapid gas expansion,leading to significantly enhanced pressurization rates and deflagration wave velocities under confinement compared to conventional strategies.To evaluate energy output capabilities and validate potential safety-protection applications,the system successfully achieved instantaneous destruction of SD chips,enabling secure data erasure.This work establishes crystalline lattice fluorination as a generalized materials design strategy to transcend intrinsic limitations of MICs systems in component selection and reaction thermodynamics,providing new paradigms for adaptive energetic architectures and transient microelectromechanical applications.展开更多
The combustion and detonation processes of energetic materials exhibit remarkable complexity and ultra-fast transient characteristics.While reactive molecular dynamics has been extensively employed to investigate the ...The combustion and detonation processes of energetic materials exhibit remarkable complexity and ultra-fast transient characteristics.While reactive molecular dynamics has been extensively employed to investigate the reaction dynamics of energetic materials,its utility is often constrained to capturing only fundamental reaction events and species information,thereby limiting mechanistic investigations of complex reaction pathways.To elucidate the topological features of energetic material reaction networks and identify critical reaction pathways with high fidelity,this study presents ReacNetwork-an advanced large-scale reaction network analysis methodology that synergistically integrates complex network theory with molecular simulation techniques.Specifically,we have developed a multi-dimensional feature screening protocol based on node centrality metrics and K-shell decomposition algorithms.Takingα-Hexahydro-1,3,5-trinitro-1,3,5-triazine(α-RDX)as the subject,we successfully constructed a comprehensive high-temperature thermal decomposition reaction network consisting of 1,134 distinct chemical species and 3,626 elementary reactions.Through systematic application of community detection algorithms and global topological feature extraction techniques,we achieved effective dimensionality reduction and successfully identified the dominant reaction pathway within theα-RDX thermal decomposition network.The computational results not only validate the well-established initial reaction mechanism dominated by N-NO2 homolytic bond cleavage,but also provide unprecedented visualization ofα-RDX framework ring-opening dynamics and subsequent radical chain propagation networks.展开更多
Gravitational potential energy （GPE） source and sink due to stirring and cabbeling associated with sigma dif fusion/ advection is analyzed. It is shown that GPE source and sink is too big, and they are not closely l...Gravitational potential energy （GPE） source and sink due to stirring and cabbeling associated with sigma dif fusion/ advection is analyzed. It is shown that GPE source and sink is too big, and they are not closely linked to physical property distribution, such as temperature, salinity and velocity. Although the most frequently quoted advantage of sigma coordinate models are their capability of dealing with topography; the exces sive amount of GPE source and sink due to stirring and cabbeling associated with sigma diffusion/advec tion diagnosed from our analysis raises a very serious question whether the way lateral diffusion/advection simulated in the sigma coordinates model is physically acceptable. GPE source and sink in three coordinates is dramatically different in their magnitude and patterns. Overall, in terms of simulating lateral eddy diffu sion and advection isopycnal coordinates is the best choice and sigma coordinates is the worst. The physical reason of the excessive GPE source and sink in sigma coordinates is further explored in details. However, even in the isopycnal coordinates, simulation based on the Eulerian coordinates can be contaminated by the numerical errors associated with the advection terms.展开更多
Atmospheric escape plays a critical role in shaping the long-term climate evolution of Mars.Among the various escape mechanisms,energetic neutral atoms(ENAs)generated through charge exchange between solar wind ions an...Atmospheric escape plays a critical role in shaping the long-term climate evolution of Mars.Among the various escape mechanisms,energetic neutral atoms(ENAs)generated through charge exchange between solar wind ions and exospheric neutrals serve as an important diagnostic for ion-neutral interactions and upper atmospheric loss.This study presents direct observations of hydrogen ENAs(H-ENAs)on the dayside of Mars by using the Mars Ion and Neutral Particle Analyzer(MINPA)onboard China’s Tianwen-1 orbiter.By analyzing H-ENA data during a coronal mass ejection and a stream interaction region from December 29,2021,to January 1,2022,and comparing these data with MAVEN/SWIA(Mars Atmosphere and Volatile EvolutioN/Solar Wind Ion Analyzer)solar wind measurements,we examine the temporal evolution of H-ENA flux and the associated sputtered escape of atmospheric constituents.The observed H-ENA velocity is consistent with upstream solar wind ions,and the H-ENA-to-ion intensity ratio is used to infer variations in exospheric density,revealing a delayed response to enhanced solar wind activity.Penetrating H-ENA intensities reach up to 5.3×10^(6)s^(−1) cm^(−2),with energy fluxes on the order of(0.5-8.1)×10^(−3) mW/m^(2).The estimated oxygen sputtered escape rate driven by penetrating H-ENAs ranges from 5.5×10^(23)s^(−1) to 5.2×10^(24)s^(−1),comparable to or exceeding previous estimates based on penetrating ions.The findings highlight the need for low-altitude H-ENA observations to better quantify their atmospheric interactions and refine our understanding of nonthermal escape processes at Mars.展开更多
Gravitational Potential Energy （GPE） change due to horizontal/isopycnal eddy diffusion and advection is examined. Horizontal/isopycnal eddy diffusion is conceptually separated into two steps： stirring and sub scale...Gravitational Potential Energy （GPE） change due to horizontal/isopycnal eddy diffusion and advection is examined. Horizontal/isopycnal eddy diffusion is conceptually separated into two steps： stirring and sub scale diffusion. GPE changes associated with these two steps are analyzed. In addition, GPE changes due to stirring and subscale diffusion associated with horizontal/isopycnal advection in the Eulerian coordinates are analyzed. These formulae are applied to the SODA data for the world oceans. Our analysis indicates that horizontal/isopycnal advection in Eulerian coordinates can introduce large artificial diffusion in the model. It is shown that GPE source/sink in isopycnal coordinates is closely linked to physical property distribution, such as temperature, salinity and velocity. In comparison with z-coordinates, GPE source/sink due to stir ring/cabbeling associated with isopycnal diffusion/advection is much smaller. Although isopycnal coordi nates may be a better choice in terms of handling lateral diffusion, advection terms in the traditional Eule rian coordinates can produce artificial source of GPE due to cabbeling associated with advection. Reducing such numerical errors remains a grand challenge.展开更多
Excellent detonation performances and low sensitivity are prerequisites for the deployment of energetic materials.Exploring the underlying factors that affect impact sensitivity and detonation performances as well as ...Excellent detonation performances and low sensitivity are prerequisites for the deployment of energetic materials.Exploring the underlying factors that affect impact sensitivity and detonation performances as well as exploring how to obtain materials with desired properties remains a long-term challenge.Machine learning with its ability to solve complex tasks and perform robust data processing can reveal the relationship between performance and descriptive indicators,potentially accelerating the development process of energetic materials.In this background,impact sensitivity,detonation performances,and 28 physicochemical parameters for 222 energetic materials from density functional theory calculations and published literature were sorted out.Four machine learning algorithms were employed to predict various properties of energetic materials,including impact sensitivity,detonation velocity,detonation pressure,and Gurney energy.Analysis of Pearson coefficients and feature importance showed that the heat of explosion,oxygen balance,decomposition products,and HOMO energy levels have a strong correlation with the impact sensitivity of energetic materials.Oxygen balance,decomposition products,and density have a strong correlation with detonation performances.Utilizing impact sensitivity of 2,3,4-trinitrotoluene and the detonation performances of 2,4,6-trinitrobenzene-1,3,5-triamine as the benchmark,the analysis of feature importance rankings and statistical data revealed the optimal range of key features balancing impact sensitivity and detonation performances:oxygen balance values should be between-40%and-30%,density should range from 1.66 to 1.72 g/cm^(3),HOMO energy levels should be between-6.34 and-6.31 eV,and lipophilicity should be between-1.0 and 0.1,4.49 and 5.59.These findings not only offer important insights into the impact sensitivity and detonation performances of energetic materials,but also provide a theoretical guidance paradigm for the design and development of new energetic materials with optimal detonation performances and reduced sensitivity.展开更多
The present study introduces a screw-pressing charging method to tackle deficiencies in automation and charge uniformity during the melt-casting of polymer-based energetic materials.To ensure the safety of the experim...The present study introduces a screw-pressing charging method to tackle deficiencies in automation and charge uniformity during the melt-casting of polymer-based energetic materials.To ensure the safety of the experiments,this study used inert materials with similar physical properties to partially substitute for the actual energetic components in the preparation of simulant materials.By thoroughly analyzing slurry physical properties,a simulation framework and an extensive performance evaluation method were developed.Such tools guide the design of the structure and configuration of process parameters.Results demonstrate that employing the Pin element significantly enhances radial mixing within the screw,minimizes temperature variations in the slurry,and improves both efficiency and safety in the mixing process.Further,adjustments such as widening the cone angle of the barrel,modifying the solid content of the slurry,and varying the speed of the screw can optimize the mechanical and thermal coupling in the flow field.These adjustments promote higher-quality slurry and create a safer production environment for the extrusion process.展开更多
This study represents an important step forward in the domain of additive manufacturing of energetic materials.It presents the successful formulation and fabrication by 3D printing of gun propellants using Fused Depos...This study represents an important step forward in the domain of additive manufacturing of energetic materials.It presents the successful formulation and fabrication by 3D printing of gun propellants using Fused Deposition Modeling(FDM)technology,highlighting the immense potential of this innovative approach.The use of FDM additive manufacturing technology to print gun propellants is a significant advancement due to its novel application in this field,which has not been previously reported.Through this study,the potential of FDM 3D-printing in the production of high-performance energetic composites is demonstrated,and also a new standard for manufacturability in this field can be established.The thermoplastic composites developed in this study are characterized by a notably high energetic solids content,comprising 70%hexogen(RDX)and 10%nitrocellulose(NC),which surpasses the conventional limit of 60%energetic solids typically achieved in stereolithography and light-curing 3D printing methods.The primary objective of the study was to optimize the formulation,enhance performance,and establish an equilibrium between printability and propellant efficacy.Among the three energetic for-mulations developed for 3D printing feedstock,only two were suitable for printing via the FDM tech-nique.Notably,the formulation consisting of 70%RDX,10%NC,and 20%polycaprolactone(PCL)emerged as the most advantageous option for gun propellants,owing to its exceptional processability,ease of printability,and high energetic performance.展开更多
The simultaneous integration of high energy density,low sensitivity,and thermal stability in energetic materials has constituted a century-long scientific challenge.Herein,we address this through a dualzwitterionic el...The simultaneous integration of high energy density,low sensitivity,and thermal stability in energetic materials has constituted a century-long scientific challenge.Herein,we address this through a dualzwitterionic electronic delocalization strategy,yielding TYX-3,the first bis-inner salt triazolo-tetrazine framework combining these mutually exclusive properties.Uniformπ-electron distribution and elevated bond dissociation energy confer exceptional thermal stability(T_(d)=365℃)with TATB-level insensitivity(impact sensitivity IS>40 J,friction sensitivity FS>360 N).Engineeredπ-stacked networks enable record density(1.99 g·cm^(-3))with detonation performance surpassing HMX benchmarks(detonation velocity 9315 m·s^(-1),detonation pressure 36.6 GPa).Practical implementation in Poly(3-nitratomethyl-3-methyloxetane)(PNMMFO)solid propellants demonstrates 5.4-fold safety enhancement over conventional HMX-based formulations while maintaining equivalent specific impulse.This work establishes a new design paradigm for energetic materials,overcoming the historical trade-offs between molecular stability and energy output through rational zwitterionic engineering.展开更多
A high-density tungsten-zirconium-titanium(W-Zr-Ti)reactive alloy was prepared by powder metallurgy.This alloy exhibits high density,high strength,and violent energy release characteristics,resulting in outstanding pe...A high-density tungsten-zirconium-titanium(W-Zr-Ti)reactive alloy was prepared by powder metallurgy.This alloy exhibits high density,high strength,and violent energy release characteristics,resulting in outstanding penetration and ignition abilities.Dynamic impact experiment demonstrated its strain rate hardening effect,and the energetic characteristics were investigated by digital image processing technique and thermal analysis experiment.The results show that W-Zr-Ti reactive alloy performs compressive strength of 2.25 GPa at 5784 s^(-1)strain rate,and its exothermic reaction occurs at about 961 K.Based on the explosion test and shock wave theory,thresholds of enhanced damage effect are less than 35.77 GPa and 5.18×10^(4)kJ/m^(2)for shock pressure and energy,respectively.Furthermore,the transformation of fracture behavior and failure mechanism is revealed,which causes the increase in compressive strength and reaction intensity under dynamic loading.展开更多
This study preliminarily investigates the structure-activity relationships of novel [5,6]-fused ring energetic materials derived from the 6-nitro-7-azido-pyrazol [3,4-d][1,2,3]triazine 2-oxide(ICM-103) skeleton, empha...This study preliminarily investigates the structure-activity relationships of novel [5,6]-fused ring energetic materials derived from the 6-nitro-7-azido-pyrazol [3,4-d][1,2,3]triazine 2-oxide(ICM-103) skeleton, emphasizing the role of functional group substitution in tailoring key properties such as detonation performance and mechanical sensitivity. Strategic incorporation of nitrogen-rich substituents(e.g., hydrazine, guanidine) into the 1,2,3-triazine 2-oxide framework yielded compounds with diverse performance characteristics. Notably, compound 2 demonstrates energy performance(D = 8916 m·s^(-1) and P = 36.80 GPa) comparable to RDX, yet with lower mechanical sensitivity(IS = 37 J). Theoretical calculations show that the properties of the substituents themselves and their coupling with the molecular skeleton jointly determine the key properties of the target molecules. This study provides a framework for the customized design of energetic materials by linking the chemical properties of substituents with the performance parameters of target molecules. These findings highlight the potential of local molecular structural modification driven by structure-activity relationship analysis in promoting the development of next-generation energetic materials and lay a solid foundation for future research in this field.展开更多
Due to the presence of nitro groups, the dust generated during the production and utilization of energetic materials may potentially lead to dust explosion even under low-oxygen or anaerobic conditions.Considering the...Due to the presence of nitro groups, the dust generated during the production and utilization of energetic materials may potentially lead to dust explosion even under low-oxygen or anaerobic conditions.Considering the high energy density of energetic materials, dust explosion can cause serious production safety accidents. Therefore, it is necessary to understand the dust explosion characteristics of energetic materials and the mechanism of dust explosion. According to the literature review, among various influencing factors, the physical and chemical properties of dust are the decisive factors affecting the explosion characteristics of dust. In addition to experimental studies, numerical simulation is another important tool. However, it is subjected to certain limitations. Moreover, it is essential but challenging to fully understand the underlying mechanism. In addition, given the safety hazards posed by dust explosion, explosion suppression has attracted extensive attention for research. Depending on the medium used, there are different forms of suppression, including powder explosion suppression, water spray explosion suppression, inert gas explosion suppression, porous material explosion suppression, and vacuum chamber explosion suppression. As for the selection of explosion suppression agent, consideration must be given to the characteristics of the material. Furthermore, the above research has laid a foundation for discussing the future progress in studying dust explosion of energetic materials, with nano dust and the constraints of existing technology as the focal point.展开更多
In order to find the optimal anions and cations for designing energetic salts with excellent detonation properties,the properties of 140 salts formed from the anions(A–G)of 3,3′-dinitroamino-4,4′-azoxyfurazan(DAAF)...In order to find the optimal anions and cations for designing energetic salts with excellent detonation properties,the properties of 140 salts formed from the anions(A–G)of 3,3′-dinitroamino-4,4′-azoxyfurazan(DAAF)derivatives substituted with the—NH_(2),—N_(3) or—NO_(2) group and the cations(1–20)of guanidine,triazole,or tetrazole derivatives were investigated by means of density-functional theory.The predicted densities,heats of formation,detonation velocities(D),and detonation pressures(P)of 140 salts were 11.72 to 2.06 g·cm ^(−3),570.2 to 2333.4 kJ·mol^(−1),8.29 to 10.02 km·s^(−1) and 30.16 to 47.57 GPa,respectively.Most of the salts had better detonation properties than the widely used hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX).Salts containing—NO_(2) group anions(C and F)have better detonation properties(D is 8.88 to 10.02 km·s^(−1) and P is 35.75 to 47.75 GPa)than other salts.Salts containing the cations NH_(4)^(+)(1),NH_(3)OH^(+)(2)and CH_(2)N_(4)NO_(2)^(+)(20)had good detonation properties(D is 9.38 to 10.02 km·s^(−1) and P is 40.72 to 47.75 GPa).Depending on the detonation properties,anions(C and F)and cations(1,2 and 20)are the recommended ions for the generation of energetic salts.展开更多
文摘This study presents a predictive model for condensed-phase heats of formation of metal-containing energetic complexes(MCECs)and energetic metal-organic frameworks(EMOFs),leveraging a dataset of 148 compounds.Using elemental composition,triazole rings,and metal presence,the model achieves high accuracy(R^(2)>0.94,mean absolute error(MAE)≈390 kJ/mol)for screening high-energy materials.It outperforms prior methods,particularly for polycyclic systems,offering a practical tool for safer design and risk assessment in defense and industrial applications.
文摘This study evaluates the stabilizing effect of lignin, extracted from Eucalyptus globulus, on an energetic composite of nitrated cellulose carbamate (NCC) plasticized with diethylene glycol dinitrate (DEGDN), compared to conventional stabilizers 2-nitrodiphenylamine (2-NDPA) and 1,3-dimethyl-1,3-diphenylurea (C-II). FTIR analysis confirms lignin's capacity to scavenge nitroxyl radicals formed during thermolysis of nitrocarbamate and nitrate ester bonds, thereby inhibiting decomposition. Moreover, the incorporation of C-II, 2-NDPA, and lignin significantly raised the peak temperature of the main thermolysis, as confirmed by DSC and TGA, indicating a progressive stability enhancement in the order: NCC/DEGDN < NCC/DEGDN/C-II < NCC/DEGDN/lignin < NCC/DEGDN/2-NDPA. Additionally, the effect of each stabilizer on the decomposition pathway was characterized by TGA-FTIR. The findings show that stabilizer type significantly affects the intensity of gaseous products released during decomposition without altering their nature. Notably, NH2 groups formed during NCC degradation play a key role in nitrogen conversion, particularly by reducing toxic NO emissions.
文摘Conventional ignition methods are proving to be ineffective for low-sensitivity energetic materials,highlighting the need to investigate alternative ignition systems,such as laser-based techniques.Over the past decade,lasers have emerged as a promising solution,providing focused energy beams for controllable,efficient,and reliable ignition in the field of energetic materials.This study presents a comparative analysis of two state-of-the-art ignition approaches:direct laser ignition and laser-driven flyer ignition.Experiments were performed using a Neodymium-doped Yttrium Aluminum Garnet(Nd:YAG)laser at different energy beam levels to systematically evaluate ignition onset.In the direct laser ignition test setup,the laser beam was applied directly to the energetic tested material,while laserdriven flyer ignition utilized 40 and 100μm aluminum foils,propelled at velocities ranging from 300 to 1250 m/s.Comparative analysis with the Lawrence and Trott model substantiated the velocity data and provided insight into the ignition mechanisms.Experimental results indicate that the ignition time for the laser-driven flyer method was significantly shorter,with the pyrotechnic composition achieving complete combustion faster compared to direct laser ignition.Moreover,precise ignition thresholds were determined for both methods,providing critical parameters for optimizing ignition systems in energetic materials.This work elucidates the advantages and limitations of each technique while advancing next-generation ignition technology,enhancing the reliability and safety of propulsion systems.
基金supported by the National Natural Science Foundation of China under Grant No.22505100.
文摘Energetic materials face critical challenges in balancing energy density and safety,driving the development of low-sensitivity high-energy materials.Though vital for modern defense and civilian applications,low-sensitivity high-energy materials remain scarce,with 1,3,5-trinitro-2,4,6-triaminobenzene as the only deployed example.Planar lamellar energetic crystals,which utilize weak interlamellarπ-πstacking for mechanical energy dissipation,have shown significant promise.However,their rational design is constrained by insufficient understanding of intermolecular interaction synergy.This review synthesizes the structural features of planar lamellar energetic crystals,emphasizing three core elements:the single-atomic-thickness planar stacking architecture,the"strong intralamellar and weak interlamellar interaction"paradigm(key to balancing energy density and safety for low-sensitivity high-energy materials,LSHEMs),and the role of molecular planarity in reducing shear slip barriers.It categorizes design strategies into two frameworks:H–bonding dominated(single-component:cross-shaped assembly,strong H–bonding in high symmetric molecules;multi-component methods:tenon-and-mortise,acceptor-donor separation)and other intermolecular interactions(e.g.,π-πstacking-drivenπ-π2max model,π-hole recognition).Case studies in single/multi-component crystals confirm that these strategies tune interaction synergy to achieve target packing motifs.The review highlights that interaction engineering is pivotal for PLEC design,offering a targeted theoretical framework for rational development of LSHEMs(to address the scarcity of practical LSHEMs)and guiding future crystal engineering for energy-safety balanced systems.
基金conducted under the public contract for the Tomsk Scientific Center of the Siberian Branch of the Russian Academy of Sciences(Project No.FWRF-2024-0009).
文摘This study presents an investigation into shock-induced exothermic reactions within three distinct aluminum-based energetic mixtures:aluminum/sulfur(Al/S),aluminum/copper oxide(Al/CuO),and aluminum/polytetrafluoroethylene(Al/PTFE).A challenge in current modeling efforts is accurately capturing the complex physical and chemical coupling under extreme loading,especially the influence of rapidly forming gaseous products in Al/PTFE mixtures on material integrity.To address this,a wide-range numerical model based on the Smoothed Particle Hydrodynamics(SPH)method was developed.This mesh-free approach manages large deformations and incorporates elastic-plastic flow,heat transfer,component diffusion,and chemical kinetics simulated using both zero-and first-order reaction schemes,favoring the latter for surface-reaction mechanisms.The proposed model takes into account gaseous reaction products,specifically aluminum fluoride(AlF3)to assess their impact on ampoule fracture dynamics.Numerical simulations,validated against experimental data,demonstrated that reaction rate,local pressure,and temperature are the primary controlling factors governing energy release and structural response.Comparative analysis revealed that although Al/CuO initiates reaction more readily(lower critical pressure/temperature),the Al/S mixture exhibits superior overall reaction efficiency under shock-wave loading,highlighting the significance of post-initiation kinetic factors.Furthermore,simulations using the conical ampoule geometry confirmed its effectiveness in generating a continuous pressure gradient,enabling systematic characterization of pressure-dependent reaction kinetics.This validated SPH model provides a powerful and predictive tool for understanding the complex behavior of energetic materials under shock-wave loading and aids in optimizing material composition for desired performance characteristics.
文摘This paper prepared a novel as-cast W-Zr-Ti metallic ESM using high-frequency vacuum induction melting technique.The above ESM performs a typical elastic-brittle material feature and strain rate strengthening behavior.The specimens exhibit violent chemical reaction during the fracture process under the impact loading,and the size distribution of their residual debris follows Rosin-Rammler model.The dynamic fracture toughness is obtained by the fitting of debris length scale,approximately 1.87 MPa·m~(1/2).Microstructure observation on residual debris indicates that the failure process is determined by primary crack propagation under quasi-static compression,while it is affected by multiple cracks propagation in both particle and matrix in the case of dynamic impact.Impact test demonstrates that the novel energetic fragment performs brilliant penetration and combustion effect behind the front target,leading to the effective ignition of fuel tank.For the brittleness of as-cast W-ZrTi ESM,further study conducted bond-based peridynamic(BB-PD)C++computational code to simulate its fracture behavior during penetration.The BB-PD method successfully captured the fracture process and debris cloud formation of the energetic fragment.This paper explores a novel as-cast metallic ESM,and provides an available numerical avenue to the simulation of brittle energetic fragment.
基金supported by the National Natural Science Foundation of China,China(Grant No.22305100,No.22405104)the Hubei Provincial International Science and Technology Cooperation Program Project(Grant No.2023EHA014)+4 种基金the National Foreign Experts Program(Grant No.Y20240022,H20240275)the Hubei Natural Science Foundation(Grant No.2025AFB460)the Hubei Provincial Department of Education Scientific Research Project(Grant No.F2023033,Q20234414)the Wuhan Natural Science Foundation Exploration Project(Chenguang Program)(Grant No.2025040601020173)the Jianghan University Scientific Research Startup Fund(Grant No.PBSKL-2022-QD-08,No.PBSKL-2024-QD-03).
文摘As a prototypical high-energy-density reactive material system,metastable intermolecular composites(MICs)have attracted considerable interest owing to their customizable component configurations and interfacial architectures.Nevertheless,their energy release characteristics are fundamentally constrained by the formation of condensed-phase products with elevated boiling points,thereby diminishing their efficacy in applications requiring rapid pressure generation or shock wave propagation.Herein,we demonstrate a molecular-level fluorination approach that enables oxygen substitution by fluorine within bismuth oxide crystalline frameworks,yielding ternary BixOyFz crystals with atomically precise F/O stoichiometric control through systematic solvent polarity engineering.This energetics system,designed through a multilevel regulation strategy,realizes stepwise redox reactions of Al–F and Al–O during energy release,with the partitioning between these redox pathways being precisely allocable through hierarchical regulation.Furthermore,the pre-ignition reaction(PIR)between BixOyFz and Al2O3(the inert passivation shell of Al)weakens the passivation layer,lowering the ignition threshold.The in situ generation of low-boiling-point AlF3 promotes rapid gas expansion,leading to significantly enhanced pressurization rates and deflagration wave velocities under confinement compared to conventional strategies.To evaluate energy output capabilities and validate potential safety-protection applications,the system successfully achieved instantaneous destruction of SD chips,enabling secure data erasure.This work establishes crystalline lattice fluorination as a generalized materials design strategy to transcend intrinsic limitations of MICs systems in component selection and reaction thermodynamics,providing new paradigms for adaptive energetic architectures and transient microelectromechanical applications.
基金support from the National Natural Science Foundation of China(Grant No.22275018).
文摘The combustion and detonation processes of energetic materials exhibit remarkable complexity and ultra-fast transient characteristics.While reactive molecular dynamics has been extensively employed to investigate the reaction dynamics of energetic materials,its utility is often constrained to capturing only fundamental reaction events and species information,thereby limiting mechanistic investigations of complex reaction pathways.To elucidate the topological features of energetic material reaction networks and identify critical reaction pathways with high fidelity,this study presents ReacNetwork-an advanced large-scale reaction network analysis methodology that synergistically integrates complex network theory with molecular simulation techniques.Specifically,we have developed a multi-dimensional feature screening protocol based on node centrality metrics and K-shell decomposition algorithms.Takingα-Hexahydro-1,3,5-trinitro-1,3,5-triazine(α-RDX)as the subject,we successfully constructed a comprehensive high-temperature thermal decomposition reaction network consisting of 1,134 distinct chemical species and 3,626 elementary reactions.Through systematic application of community detection algorithms and global topological feature extraction techniques,we achieved effective dimensionality reduction and successfully identified the dominant reaction pathway within theα-RDX thermal decomposition network.The computational results not only validate the well-established initial reaction mechanism dominated by N-NO2 homolytic bond cleavage,but also provide unprecedented visualization ofα-RDX framework ring-opening dynamics and subsequent radical chain propagation networks.
文摘Gravitational potential energy （GPE） source and sink due to stirring and cabbeling associated with sigma dif fusion/ advection is analyzed. It is shown that GPE source and sink is too big, and they are not closely linked to physical property distribution, such as temperature, salinity and velocity. Although the most frequently quoted advantage of sigma coordinate models are their capability of dealing with topography; the exces sive amount of GPE source and sink due to stirring and cabbeling associated with sigma diffusion/advec tion diagnosed from our analysis raises a very serious question whether the way lateral diffusion/advection simulated in the sigma coordinates model is physically acceptable. GPE source and sink in three coordinates is dramatically different in their magnitude and patterns. Overall, in terms of simulating lateral eddy diffu sion and advection isopycnal coordinates is the best choice and sigma coordinates is the worst. The physical reason of the excessive GPE source and sink in sigma coordinates is further explored in details. However, even in the isopycnal coordinates, simulation based on the Eulerian coordinates can be contaminated by the numerical errors associated with the advection terms.
基金supported by the National Natural Science Foundation of China (Grant Nos. 42188101, 42274211, 41974170, 42374184, 42122032, and 41974196)the Chinese Academy of Sciences (Grant Nos. QYZDJSSW-JSC028, XDA15052500, XDA17010301, and XDB41000000)+3 种基金the CNSA (Grant No. D050103)the Specialized Research Fund for State Key Laboratories of Chinathe Specialized Research Fund for Laboratory of Geospace Environment of the University of Science and Technology of Chinasupported by the International Space Science Institute (ISSI) in Bern and Beijing through the ISSI/ISSI-BJ International Team Project titled “Understanding the Mars Space Environment Through Multi-Spacecraft Measurements” (ISSI Team Project No. 23-582 and ISSI-BJ Team Project No. 58)
文摘Atmospheric escape plays a critical role in shaping the long-term climate evolution of Mars.Among the various escape mechanisms,energetic neutral atoms(ENAs)generated through charge exchange between solar wind ions and exospheric neutrals serve as an important diagnostic for ion-neutral interactions and upper atmospheric loss.This study presents direct observations of hydrogen ENAs(H-ENAs)on the dayside of Mars by using the Mars Ion and Neutral Particle Analyzer(MINPA)onboard China’s Tianwen-1 orbiter.By analyzing H-ENA data during a coronal mass ejection and a stream interaction region from December 29,2021,to January 1,2022,and comparing these data with MAVEN/SWIA(Mars Atmosphere and Volatile EvolutioN/Solar Wind Ion Analyzer)solar wind measurements,we examine the temporal evolution of H-ENA flux and the associated sputtered escape of atmospheric constituents.The observed H-ENA velocity is consistent with upstream solar wind ions,and the H-ENA-to-ion intensity ratio is used to infer variations in exospheric density,revealing a delayed response to enhanced solar wind activity.Penetrating H-ENA intensities reach up to 5.3×10^(6)s^(−1) cm^(−2),with energy fluxes on the order of(0.5-8.1)×10^(−3) mW/m^(2).The estimated oxygen sputtered escape rate driven by penetrating H-ENAs ranges from 5.5×10^(23)s^(−1) to 5.2×10^(24)s^(−1),comparable to or exceeding previous estimates based on penetrating ions.The findings highlight the need for low-altitude H-ENA observations to better quantify their atmospheric interactions and refine our understanding of nonthermal escape processes at Mars.
文摘Gravitational Potential Energy （GPE） change due to horizontal/isopycnal eddy diffusion and advection is examined. Horizontal/isopycnal eddy diffusion is conceptually separated into two steps： stirring and sub scale diffusion. GPE changes associated with these two steps are analyzed. In addition, GPE changes due to stirring and subscale diffusion associated with horizontal/isopycnal advection in the Eulerian coordinates are analyzed. These formulae are applied to the SODA data for the world oceans. Our analysis indicates that horizontal/isopycnal advection in Eulerian coordinates can introduce large artificial diffusion in the model. It is shown that GPE source/sink in isopycnal coordinates is closely linked to physical property distribution, such as temperature, salinity and velocity. In comparison with z-coordinates, GPE source/sink due to stir ring/cabbeling associated with isopycnal diffusion/advection is much smaller. Although isopycnal coordi nates may be a better choice in terms of handling lateral diffusion, advection terms in the traditional Eule rian coordinates can produce artificial source of GPE due to cabbeling associated with advection. Reducing such numerical errors remains a grand challenge.
基金supported by the Fundamental Research Funds for the Central Universities(Grant No.2682024GF019)。
文摘Excellent detonation performances and low sensitivity are prerequisites for the deployment of energetic materials.Exploring the underlying factors that affect impact sensitivity and detonation performances as well as exploring how to obtain materials with desired properties remains a long-term challenge.Machine learning with its ability to solve complex tasks and perform robust data processing can reveal the relationship between performance and descriptive indicators,potentially accelerating the development process of energetic materials.In this background,impact sensitivity,detonation performances,and 28 physicochemical parameters for 222 energetic materials from density functional theory calculations and published literature were sorted out.Four machine learning algorithms were employed to predict various properties of energetic materials,including impact sensitivity,detonation velocity,detonation pressure,and Gurney energy.Analysis of Pearson coefficients and feature importance showed that the heat of explosion,oxygen balance,decomposition products,and HOMO energy levels have a strong correlation with the impact sensitivity of energetic materials.Oxygen balance,decomposition products,and density have a strong correlation with detonation performances.Utilizing impact sensitivity of 2,3,4-trinitrotoluene and the detonation performances of 2,4,6-trinitrobenzene-1,3,5-triamine as the benchmark,the analysis of feature importance rankings and statistical data revealed the optimal range of key features balancing impact sensitivity and detonation performances:oxygen balance values should be between-40%and-30%,density should range from 1.66 to 1.72 g/cm^(3),HOMO energy levels should be between-6.34 and-6.31 eV,and lipophilicity should be between-1.0 and 0.1,4.49 and 5.59.These findings not only offer important insights into the impact sensitivity and detonation performances of energetic materials,but also provide a theoretical guidance paradigm for the design and development of new energetic materials with optimal detonation performances and reduced sensitivity.
基金financially supported by the Fundamental Research Funds for the Central Universities(Grant No.30923011018)。
文摘The present study introduces a screw-pressing charging method to tackle deficiencies in automation and charge uniformity during the melt-casting of polymer-based energetic materials.To ensure the safety of the experiments,this study used inert materials with similar physical properties to partially substitute for the actual energetic components in the preparation of simulant materials.By thoroughly analyzing slurry physical properties,a simulation framework and an extensive performance evaluation method were developed.Such tools guide the design of the structure and configuration of process parameters.Results demonstrate that employing the Pin element significantly enhances radial mixing within the screw,minimizes temperature variations in the slurry,and improves both efficiency and safety in the mixing process.Further,adjustments such as widening the cone angle of the barrel,modifying the solid content of the slurry,and varying the speed of the screw can optimize the mechanical and thermal coupling in the flow field.These adjustments promote higher-quality slurry and create a safer production environment for the extrusion process.
基金supported by a grant from the Ministry of Research, Innovation and Digitization, UEFISCDI, Grant Nos. PN-IIIP2-2.1-PED-2021-1890, PN-IV-P6-6.3-SOL-2024-2-0254 and PNIV-P7-7.1-PTE-2024-0517, within PNCDI Ⅳ.
文摘This study represents an important step forward in the domain of additive manufacturing of energetic materials.It presents the successful formulation and fabrication by 3D printing of gun propellants using Fused Deposition Modeling(FDM)technology,highlighting the immense potential of this innovative approach.The use of FDM additive manufacturing technology to print gun propellants is a significant advancement due to its novel application in this field,which has not been previously reported.Through this study,the potential of FDM 3D-printing in the production of high-performance energetic composites is demonstrated,and also a new standard for manufacturability in this field can be established.The thermoplastic composites developed in this study are characterized by a notably high energetic solids content,comprising 70%hexogen(RDX)and 10%nitrocellulose(NC),which surpasses the conventional limit of 60%energetic solids typically achieved in stereolithography and light-curing 3D printing methods.The primary objective of the study was to optimize the formulation,enhance performance,and establish an equilibrium between printability and propellant efficacy.Among the three energetic for-mulations developed for 3D printing feedstock,only two were suitable for printing via the FDM tech-nique.Notably,the formulation consisting of 70%RDX,10%NC,and 20%polycaprolactone(PCL)emerged as the most advantageous option for gun propellants,owing to its exceptional processability,ease of printability,and high energetic performance.
基金supported by the National Natural Science Foundation of China(Grant Nos.22105156,22175139,22171136,and 22302156)the China National Science Fund for Distinguished Young Scholars(Grant No.22325504)。
文摘The simultaneous integration of high energy density,low sensitivity,and thermal stability in energetic materials has constituted a century-long scientific challenge.Herein,we address this through a dualzwitterionic electronic delocalization strategy,yielding TYX-3,the first bis-inner salt triazolo-tetrazine framework combining these mutually exclusive properties.Uniformπ-electron distribution and elevated bond dissociation energy confer exceptional thermal stability(T_(d)=365℃)with TATB-level insensitivity(impact sensitivity IS>40 J,friction sensitivity FS>360 N).Engineeredπ-stacked networks enable record density(1.99 g·cm^(-3))with detonation performance surpassing HMX benchmarks(detonation velocity 9315 m·s^(-1),detonation pressure 36.6 GPa).Practical implementation in Poly(3-nitratomethyl-3-methyloxetane)(PNMMFO)solid propellants demonstrates 5.4-fold safety enhancement over conventional HMX-based formulations while maintaining equivalent specific impulse.This work establishes a new design paradigm for energetic materials,overcoming the historical trade-offs between molecular stability and energy output through rational zwitterionic engineering.
基金National Natural Science Foundation of China(12002045)Supported by State Key Laboratory of Explosion Science and Safety Protection,Beijing Institute of Technology(QNKT22-09)。
文摘A high-density tungsten-zirconium-titanium(W-Zr-Ti)reactive alloy was prepared by powder metallurgy.This alloy exhibits high density,high strength,and violent energy release characteristics,resulting in outstanding penetration and ignition abilities.Dynamic impact experiment demonstrated its strain rate hardening effect,and the energetic characteristics were investigated by digital image processing technique and thermal analysis experiment.The results show that W-Zr-Ti reactive alloy performs compressive strength of 2.25 GPa at 5784 s^(-1)strain rate,and its exothermic reaction occurs at about 961 K.Based on the explosion test and shock wave theory,thresholds of enhanced damage effect are less than 35.77 GPa and 5.18×10^(4)kJ/m^(2)for shock pressure and energy,respectively.Furthermore,the transformation of fracture behavior and failure mechanism is revealed,which causes the increase in compressive strength and reaction intensity under dynamic loading.
基金financial support from the National Natural Science Foundation of China (Grant No.22375190)。
文摘This study preliminarily investigates the structure-activity relationships of novel [5,6]-fused ring energetic materials derived from the 6-nitro-7-azido-pyrazol [3,4-d][1,2,3]triazine 2-oxide(ICM-103) skeleton, emphasizing the role of functional group substitution in tailoring key properties such as detonation performance and mechanical sensitivity. Strategic incorporation of nitrogen-rich substituents(e.g., hydrazine, guanidine) into the 1,2,3-triazine 2-oxide framework yielded compounds with diverse performance characteristics. Notably, compound 2 demonstrates energy performance(D = 8916 m·s^(-1) and P = 36.80 GPa) comparable to RDX, yet with lower mechanical sensitivity(IS = 37 J). Theoretical calculations show that the properties of the substituents themselves and their coupling with the molecular skeleton jointly determine the key properties of the target molecules. This study provides a framework for the customized design of energetic materials by linking the chemical properties of substituents with the performance parameters of target molecules. These findings highlight the potential of local molecular structural modification driven by structure-activity relationship analysis in promoting the development of next-generation energetic materials and lay a solid foundation for future research in this field.
基金the financial support of the Shanxi Fire & Explosion-Proofing Safety Engineering and Technology Research Center, North University of China。
文摘Due to the presence of nitro groups, the dust generated during the production and utilization of energetic materials may potentially lead to dust explosion even under low-oxygen or anaerobic conditions.Considering the high energy density of energetic materials, dust explosion can cause serious production safety accidents. Therefore, it is necessary to understand the dust explosion characteristics of energetic materials and the mechanism of dust explosion. According to the literature review, among various influencing factors, the physical and chemical properties of dust are the decisive factors affecting the explosion characteristics of dust. In addition to experimental studies, numerical simulation is another important tool. However, it is subjected to certain limitations. Moreover, it is essential but challenging to fully understand the underlying mechanism. In addition, given the safety hazards posed by dust explosion, explosion suppression has attracted extensive attention for research. Depending on the medium used, there are different forms of suppression, including powder explosion suppression, water spray explosion suppression, inert gas explosion suppression, porous material explosion suppression, and vacuum chamber explosion suppression. As for the selection of explosion suppression agent, consideration must be given to the characteristics of the material. Furthermore, the above research has laid a foundation for discussing the future progress in studying dust explosion of energetic materials, with nano dust and the constraints of existing technology as the focal point.
文摘In order to find the optimal anions and cations for designing energetic salts with excellent detonation properties,the properties of 140 salts formed from the anions(A–G)of 3,3′-dinitroamino-4,4′-azoxyfurazan(DAAF)derivatives substituted with the—NH_(2),—N_(3) or—NO_(2) group and the cations(1–20)of guanidine,triazole,or tetrazole derivatives were investigated by means of density-functional theory.The predicted densities,heats of formation,detonation velocities(D),and detonation pressures(P)of 140 salts were 11.72 to 2.06 g·cm ^(−3),570.2 to 2333.4 kJ·mol^(−1),8.29 to 10.02 km·s^(−1) and 30.16 to 47.57 GPa,respectively.Most of the salts had better detonation properties than the widely used hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX).Salts containing—NO_(2) group anions(C and F)have better detonation properties(D is 8.88 to 10.02 km·s^(−1) and P is 35.75 to 47.75 GPa)than other salts.Salts containing the cations NH_(4)^(+)(1),NH_(3)OH^(+)(2)and CH_(2)N_(4)NO_(2)^(+)(20)had good detonation properties(D is 9.38 to 10.02 km·s^(−1) and P is 40.72 to 47.75 GPa).Depending on the detonation properties,anions(C and F)and cations(1,2 and 20)are the recommended ions for the generation of energetic salts.
