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Reactive molecular dynamics insight into the thermal decomposition mechanism of 2,6-Bis(picrylamino)-3,5-dinitropyridine

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Defence technology（防务技术） 2024年第3期33卷 134-146页

作者： Jianbo Fu Hui Ren Xinzhou Wu Yongjin Chen Mi Zhang Yazhi Cheng State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China

2,6-bis(picrylamino)-3,5-dinitropyridine(PYX)has excellent thermostability,which makes its thermal decomposition mechanism receive much attention.In this paper,the mechanism of PYX thermal decomposition was investigated thoroughly by the ReaxFF-lg force field combined with DFT-B3LYP(6-311++G)method.The detailed decomposition mechanism,small-molecule product evolution,and cluster evolution of PYX were mainly analyzed.In the initial stage of decomposition,the intramolecular hydrogen transfer reaction and the formation of dimerized clusters are earlier than the denitration reaction.With the progress of the reaction,one side of the bitter amino group is removed from the pyridine ring,and then the pyridine ring is cleaved.The final products produced in the thermal decomposition process are CO_(2),H_(2)O,N_(2),and H_(2).Among them,H_(2)O has the earliest generation time,and the reaction rate constant(k_(3))is the largest.Many clusters are formed during the decomposition of PYX,and the formation,aggregation,and decomposition of these clusters are strongly affected by temperature.At low temperatures(2500 K-2750 K),many clusters are formed.At high temperatures(2750 K-3250 K),the clusters aggregate to form larger clusters.At 3500 K,the large clusters decompose and become small.In the late stage of the reaction,H and N in the clusters escaped almost entirely,but more O was trapped in the clusters,which affected the auto-oxidation process of PYX.PYX's initial decomposition activation energy(E_(a))was calculated to be 126.58 kJ/mol.This work contributes to a theoretical understanding of PYX's entire thermal decomposition process.

关键词： PYX Thermal decomposition ReaxFF-lg MD simulations Excellent thermostable explosives

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Enhanced structural damage behavior of liquid-filled tank by reactive material projectile impact

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Defence technology（防务技术） 2024年第1期31卷 211-229页

作者： Jianwen Xie Yuanfeng Zheng Zhenyang Liu Chengzhe Liu Aoxin Liu Pengwan Chen Haifu Wang State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China

A series of ballistic experiments were performed to investigate the damage behavior of high velocity reactive material projectiles(RMPs) impacting liquid-filled tanks,and the corresponding hydrodynamic ram(HRAM) was studied in detail.PTFE/Al/W RMPs with steel-like and aluminum-like densities were prepared by a pressing/sintering process.The projectiles impacted a liquid-filled steel tank with front aluminum panel at approximately 1250 m/s.The corresponding cavity evolution characteristics and HRAM pressure were recorded by high-speed camera and pressure acquisition system,and further compared to those of steel and aluminum projectiles.Significantly different from the conical cavity formed by the inert metal projectile,the cavity formed by the RMP appeared as an ellipsoid with a conical front.The RMPs were demonstrated to enhance the radial growth velocity of cavity,the global HRAM pressure amplitude and the front panel damage,indicating the enhanced HRAM and structural damage behavior.Furthermore,combining the impact-induced fragmentation and deflagration characteristics,the cavity evolution of RMPs under the combined effect of kinetic energy impact and chemical energy release was analyzed.The mechanism of enhanced HRAM pressure induced by the RMPs was further revealed based on the theoretical model of the initial impact wave and the impulse analysis.Finally,the linear correlation between the deformation-thickness ratio and the non-dimensional impulse for the front panel was obtained and analyzed.It was determined that the enhanced near-field impulse induced by the RMPs was the dominant reason for the enhanced structural damage behavior.

关键词： Reactive material projectile Hydrodynamic ram Enhanced structural damage Liquid-filled tank Impact

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Assessing the energy release characteristics during the middle detonation reaction stage of aluminized explosives

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Defence technology（防务技术） 2024年第3期33卷 270-277页

作者： Kun Yang Lang Chen Danyang Liu Bin Zhang Jianying Lu Junying Wu State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China

Afterburning behind the detonation front of an aluminized explosive releases energy on the millisecond timescale,which prolong the release of detonation energy and the energy release at different stages also shows significant differences.However,at present,there are few effective methods for evaluating the energy release characteristics of the middle reaction stage of such explosives,which can have a duration of tens to hundreds of microseconds.The present work demonstrates an approach to assessing the midstage of an aluminized explosive detonation based on a water push test employing a high degree of confinement.In this method,the explosive is contained in a steel cylinder having one end closed that is installed at the bottom of a transparent water tank.Upon detonation,the gaseous products expand in one direction while forcing water ahead of them.The resulting underwater shock wave and the interface between the gas phase products and the water are tracked using an ultra-high-speed framing and streak camera.The shock wave velocity in water and the expansion work performed by the gaseous detonation products were calculated to assess the energy release characteristics of aluminized explosives such as CL-20 and RDX in the middle stage of the detonation reaction.During the middle stage of the detonation process of these aluminized explosives,the aluminum reaction reduced the attenuation of shock waves and increased the work performed by gas phase products.A higher aluminum content increased the energy output while the presence of oxidants slowed the energy release rate.This work demonstrates an effective means of evaluating the performance of aluminized explosives.

关键词： Aluminized explosive Non-ideal detonation Water push test Energy release

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Propagation Properties of Shock Waves in Polyurethane Foam based on Atomistic Simulations

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Defence technology（防务技术） 2024年第1期31卷 117-129页

作者： Zhiqiang Hu Jianli Shao Shiyu Jia Weidong Song Cheng Wang State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China

Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.

关键词： Polyurethane foam Shock wave Attenuation Atomistic simulation

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Ballistic performance of additive manufacturing 316l stainless steel projectiles based on topology optimization method

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Defence technology（防务技术） 2024年第5期35卷 1-17页

作者： Hao Xue Tao Wang Xinyu Cui Yifan Wang Guangyan Huang State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China

Material and structure made by additive manufacturing(AM)have received much attention lately due to their flexibility and ability to customize complex structures.This study first implements multiple objective topology optimization simulations based on a projectile perforation model,and a new topologic projectile is obtained.Then two types of 316L stainless steel projectiles(the solid and the topology)are printed in a selective laser melt(SLM)machine to evaluate the penetration performance of the projectiles by the ballistic test.The experiment results show that the dimensionless specific kinetic energy value of topologic projectiles is higher than that of solid projectiles,indicating the better penetration ability of the topologic projectiles.Finally,microscopic studies(scanning electron microscope and X-ray micro-CT)are performed on the remaining projectiles to investigate the failure mechanism of the internal structure of the topologic projectiles.An explicit dynamics simulation was also performed,and the failure locations of the residual topologic projectiles were in good agreement with the experimental results,which can better guide the design of new projectiles combining AM and topology optimization in the future.

关键词： Additive manufacturing Topology optimization Ballistic performance Projectile design

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Double casing warhead with sandwiched charge:The axial distribution of fragments velocities

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Defence technology（防务技术） 2024年第4期34卷 201-216页

作者： Ping Ye Yongxiang Dong Qitian Sun Peizhuo Shi Wang Yao Yongnan Li Yujing Li Mingze Li State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China

The double casing warhead with sandwiched charge is a novel fragmentation warhead that can produce two groups of fragments with different velocity,and the previous work has presented a calculation formula to determine the maximum fragment velocity.The current work builds on the published formula to further develop a formula for calculating the axial distribution characteristics of the fragment velocity.For this type of warhead,the simulation of the dispersion characteristics of the detonation products at different positions shows that the detonation products at the ends have a much larger axial velocity than those in the middle,and the detonation products have a greater axial dispersion velocity when they are closer to the central axis.The loading process and the fragment velocity vary with the axial position for both casing layers,and the total velocity of the fragments is the vector sum of the radial velocity and the axial velocity.At the same axial position,the acceleration time of the inner casing is greater than that of the outer casing.For the same casing,the fragments generated at the ends have a longer acceleration time than the fragments from the middle.The proposed formula is validated with the X-ray radiography results of the four warheads previously tested experimentally and the 3D smoothedparticle hydrodynamics numerical simulation results of several series of new warheads with different configurations.The formula can accurately and reliably calculate the fragment velocity when the lengthto-diameter ratio of the charge is greater than 1.5 and the thickness of the casing is less than 20%its inner radius.This work thus provides a key reference for the theoretical analysis and the design of warheads with multiple casings.

关键词： Double casing warhead Sandwiched charge Fragment velocity Rarefaction wave Gurney formula Explosive loading

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The reaction mechanism and interfacial crystallization of Al nanoparticle-embedded Ni under shock loading

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Defence technology（防务技术） 2024年第3期33卷 114-124页

作者： Yifan Xie Jian-Li Shao Rui Liu Pengwan Chen State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing100081China explosion Protection and Emergency Disposal technology Engineering Research Center of the Ministry of Education Beijing100039China

The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process.

关键词： Shock-induced reaction Molecular dynamics simulations Interfacial crystallization Reaction mechanism

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A multi-source information fusion layer counting method for penetration fuze based on TCN-LSTM

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Defence technology（防务技术） 2024年第3期33卷 463-474页

作者： Yili Wang Changsheng Li Xiaofeng Wang Nanjing University of science and technology Nanjing 210094JiangsuChina State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China

When employing penetration ammunition to strike multi-story buildings,the detection methods using acceleration sensors suffer from signal aliasing,while magnetic detection methods are susceptible to interference from ferromagnetic materials,thereby posing challenges in accurately determining the number of layers.To address this issue,this research proposes a layer counting method for penetration fuze that incorporates multi-source information fusion,utilizing both the temporal convolutional network(TCN)and the long short-term memory(LSTM)recurrent network.By leveraging the strengths of these two network structures,the method extracts temporal and high-dimensional features from the multi-source physical field during the penetration process,establishing a relationship between the multi-source physical field and the distance between the fuze and the target plate.A simulation model is developed to simulate the overload and magnetic field of a projectile penetrating multiple layers of target plates,capturing the multi-source physical field signals and their patterns during the penetration process.The analysis reveals that the proposed multi-source fusion layer counting method reduces errors by 60% and 50% compared to single overload layer counting and single magnetic anomaly signal layer counting,respectively.The model's predictive performance is evaluated under various operating conditions,including different ratios of added noise to random sample positions,penetration speeds,and spacing between target plates.The maximum errors in fuze penetration time predicted by the three modes are 0.08 ms,0.12 ms,and 0.16 ms,respectively,confirming the robustness of the proposed model.Moreover,the model's predictions indicate that the fitting degree for large interlayer spacings is superior to that for small interlayer spacings due to the influence of stress waves.

关键词： Penetration fuze Temporal convolutional network(TCN) Long short-term memory(LSTM) Layer counting Multi-source fusion

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Coupling effect on the thermal hazard assessment of hazardous chemical materials via calorimetric technologies and simulation approaches

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Defence technology（防务技术） 2024年第2期32卷 644-654页

作者： Yabei Xu Jiankun Shao Wei Wang Shengliang Xu Dongping Chen State Key laboratory of explosion science and technology Beijing Institute of TechnologyBeijing 100081China science and technology on Aerospace Chemical Power laboratory Hubei Institute of Aerospace ChemotechnologyXiangyang 441003China

The coupling effect of heat absorption and release exists in the thermal decomposition of a few chemical materials.However,the impact of the above coupling on thermal hazard assessment is not considered in the literature studies.In this work,nitroguanidine(NQ)and 1,3,5-trinitro-1,3,5-triazine(RDX)are selected as representative materials to explore the influence of the coupling effect on the thermal hazard assessment of chemical materials.The linear heating experiments of NQ and RDX are carried out by a microcalorimeter and synchronous thermal analyser.The thermal decomposition curves are decoupled by advanced thermokinetics software.The thermal decomposition and kinetic parameters before and after decoupling are calculated.The results of TG experiment show that both NQ and RDX began to lose mass during the endothermic stage.The endothermic melting and exothermic decomposition of NQ and RDX are coupled within this stage.The coupling effect has different degrees of influence on its initial decomposition temperature and safety parameters.Compared with the parameters in the coupling state,the initial decomposition temperature and adiabatic induction period after decoupling decrease.The self-accelerating decomposition temperature increases,and internal thermal runaway time decreases.In the thermal hazard assessment of chemical materials with coupling effects,the calculated parameters after decoupling should be taken as an important safety index。

关键词： Calorimetric technologies Kinetics Thermal hazard Phase transformation Thermal decomposition

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Simplified quantitative analysis method and its application in the insitu synthesized copper-based azide chips

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Defence technology（防务技术） 2024年第2期32卷 309-316页

作者： Jie Ren Yunfeng Li Mingyu Li Xingyu Wu Jiabao Wang Qingxuan Zeng State Key laboratory of explosion and technology Beijing Institute of TechnologyBeijing 100081China

Copper-based azide(Cu(N_(3))2 or CuN_(3),CA)chips synthesized by in-situ azide reaction and utilized in miniaturized explosive systems has become a hot research topic in recent years.However,the advantages of in-situ synthesis method,including small size and low dosage,bring about difficulties in quantitative analysis and differences in ignition capabilities of CA chips.The aim of present work is to develop a simplified quantitative analysis method for accurate and safe analysis of components in CA chips to evaluate and investigate the corresponding ignition ability.In this work,Cu(N_(3))2 and CuN_(3)components in CA chips were separated through dissolution and distillation by utilizing the difference in solubility and corresponding content was obtained by measuring N_(3)-concentration through spectrophotometry.The spectrophotometry method was optimized by studying influencing factors and the recovery rate of different separation methods was studied,ensuring the accuracy and reproducibility of test results.The optimized method is linear in range from 1.0-25.0 mg/L,with a correlation coefficient R^(2)=0.9998,which meets the requirements of CA chips with a milligram-level content test.Compared with the existing ICP method,component analysis results of CA chips obtained by spectrophotometry are closer to real component content in samples and have satisfactory accuracy.Moreover,as its application in miniaturized explosive systems,the ignition ability of CA chips with different component contents for direct ink writing CL-20 and the corresponding mechanism was studied.This study provided a basis and idea for the design and performance evaluation of CA chips in miniaturized explosive systems.

关键词： Copper-based azide chips Spectrophotometry Separation method Quantitative analysis Ignition ability

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