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
Detonation performance is crucial for evaluating the power of high explosives(HEs),and the equation of state(EOS)that accurately describes the high-temperature,high-pressure,and high-temperature,medium-pressure states...Detonation performance is crucial for evaluating the power of high explosives(HEs),and the equation of state(EOS)that accurately describes the high-temperature,high-pressure,and high-temperature,medium-pressure states of detonation products is key to assessing the damage efficiency of these energetic materials.This article examines the limitations of the VLW EOS in representing the thermodynamic states of explosive detonation gas products under high-temperature and medium-to high-pressure conditions.A new gas EOS for detonation products,called VHL(Virial-Han-Long),is proposed.The accuracy of VHL in describing gas states under high-temperature and medium-to high-pressure conditions is verified,and its performance in evaluating explosive detonation and working capabilities is explored.The results demonstrate that VHL exhibits high precision in calculating detonation performance.Subsequently,the detonation performance of three new HEs(ICM-101,ONC,and TNAZ)was calculated and compared to traditional HEs(TATB,CL-20,and HMX).The results indicate that ONC has superior detonation performance compared to the other explosives,while ICM-101 shows a detonation velocity similar to CL-20 but with slightly lower detonation pressure.The detonation characteristics of TNAZ are comparable to those of the standard HE HMX.From the perspective of products,considering the comprehensive work performance(mechanical work and detonation heat),both ONC and ICM-101demonstrate relatively superior performance.展开更多
To further explore the damage characteristics and impact response of the shaped charge to the solid rocket engine(SRE) in storage or transportation, protective armor was designed and the shelled charges model(SCM)/SRE...To further explore the damage characteristics and impact response of the shaped charge to the solid rocket engine(SRE) in storage or transportation, protective armor was designed and the shelled charges model(SCM)/SRE with protective armor impacting by shaped charge tests were conducted. Air overpressures at 5 locations and axial acceleration caused by the explosion were measured, and the experimental results were compared with two air overpressure curves of propellant detonation obtained by related scholars. Afterwards, the finite element software AUTODYN was used to simulate the SCM impacted process and SRE detonation results. The penetration process and the formation cause of damage were analyzed. The detonation performance of TNT, reference propellant, and the propellant used in this experiment was compared. The axial acceleration caused by the explosion was also analyzed.By comprehensive comparison, the energy released by the detonation of this propellant is larger, and the HMX or Al particles contained in this propellant are more than the reference propellant, with a TNT equivalent of 1.168-1.196. Finally, advanced protection armor suggestions were proposed based on the theory of woven fabric rubber composite armor(WFRCA).展开更多
Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investig...Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investigate the low sensitive explosive trans-1,4,5,8-tetranitro-1,4,5,8- tetraazadecalin （TNAD） and its seven bicyclic isomers. Their molecular geometries, electronic structures, thermodynamic properties, and detonation performances were predicted and compared. The relationships between structures and various properties were discussed in detail. The calculated results agree well with the available experimental data, and suggest that some compounds may be novel potential candidates of high energy density materials （HEDMs） with performances better than TNT （2,4,6-trinitrotoluene） and similar to RDX （1,3,5-trinitro-1,3,5-triazacyclohexane）.展开更多
Intermolecular interactions and properties of TNT（2,4,6-trinitrotoluene）/CL-20（2,4,6,8,10,12-hexanitrohexaazaisowurtzitane） cocrystal were studied by density functional theory（DFT） methods. Binding energy, natur...Intermolecular interactions and properties of TNT（2,4,6-trinitrotoluene）/CL-20（2,4,6,8,10,12-hexanitrohexaazaisowurtzitane） cocrystal were studied by density functional theory（DFT） methods. Binding energy, natural bond orbital（NBO）, and atom in molecules（AIM） analysis were performed to investigate the intermolecular interactions in the cocrystal. Results show that the unconventional CH···O type hydrogen bond plays a key role in forming the cocrystal. The variation tendency of entropy and enthalpy shows that the formation of the cocrystal is an exothermic process and low temperature will be benefit for the assembling of complexes. The calculated detonation velocity of the cocrystal agrees well with the experimental value which is higher than that of the physical mixture of TNT and CL-20. In addition, bond dissociation energies（BDEs） of the weakest trigger bond in TNT/CL-20 complex were calculated and the results show that the TNT/CL-20 complex is thermally stable. Finally, first-principles calculations were performed and analysis of the nitro group Mulliken charge indicates that the cocrystal is less sensitive than pure CL-20.展开更多
Thermodynamic calculation is the theoretical basis for the study of initiation and detonation,as well as the prerequisite for forecasting the detonation performance of unknown explosives.Based on the VLWR(Virial-Wu)th...Thermodynamic calculation is the theoretical basis for the study of initiation and detonation,as well as the prerequisite for forecasting the detonation performance of unknown explosives.Based on the VLWR(Virial-Wu)thermodynamic code,this paper introduced the universal solid equation of state(EOS)VINET.In order to truly reflect the compressibility of nanocarbon under the extremely high-temperature and high-pressure environment in detonation,an SVM(support vector machine)was utilized to optimize the input parameters of carbon.The detonation performance of several explosives with different densities was calculated by the optimized universal EOS,and the results show that the thermodynamic code coupled with the universal solid EOS VINET can predict the detonation performance parameters of explosives well.To investigate the application of the thermodynamic code with the improved VINET EOS in the working capacity of explosives,the interrelationship between pressure P-particle velocity u and pressure P-volume V were computed for the detonation products of TNT and HMX-based PBX(HMX:binder:insensitive agent=95:4.3:0.7)in the CJ isentropic state.A universal curve proposed by Cooper was used to compared the computed isentropic state,where the ratio of pressure to CJ state were plotted against the ratio of velocity to CJ state.The parameters of the JWL(Jones-Wilkins-Lee)EOS for detonation products were obtained by fitting the P-V curve.The cylinder tests of TNT and HMX-based PBX were numerically simulated using the LS-DYNA,it is verified that,within a certain range,the improved algorithm has superiority in describing the working capacity of explosives.展开更多
Recent advancements have led to the synthesis of various new metal-containing explosives,particularly energetic metal-organic frameworks(EMOFs),which feature high-energy ligands within well-ordered crystalline structu...Recent advancements have led to the synthesis of various new metal-containing explosives,particularly energetic metal-organic frameworks(EMOFs),which feature high-energy ligands within well-ordered crystalline structures.These explosives exhibit significant advantages over traditional compounds,including higher density,greater heats of detonation,improved mechanical hardness,and excellent thermal stability.To effectively evaluate their detonation performance,it is crucial to have a reliable method for predicting detonation heat,velocity,and pressure.This study leverages experimental data and outputs from the leading commercial computer code to identify suitable decomposition pathways for different metal oxides,facilitating straightforward calculations for the detonation performance of alkali metal salts,and metal coordination compounds,along with EMOFs.The new model enhances predictive reliability for detonation velocities,aligning more closely with experimental results,as evi-denced by a root mean square error(RMSE)of 0.68 km/s compared to 1.12 km/s for existing methods.Furthermore,it accommodates a broader range of compounds,including those containing Sr,Cd,and Ag,and provides predictions for EMOFs that are more consistent with computer code outputs than previous predictive models.展开更多
3D-Honeycombed CL-20 structures with low critical size of detonation have been fabricated successfully for intelligent weapon systems using a micro-flow direct ink writing(DIW) technology.The CL-20-based explosive ink...3D-Honeycombed CL-20 structures with low critical size of detonation have been fabricated successfully for intelligent weapon systems using a micro-flow direct ink writing(DIW) technology.The CL-20-based explosive ink for DIW technology was prepared by a two-component adhesive system with waterborne polyurethane(WPU) and ethyl cellulose(EC).Not only the preparation of the explosive ink but also the principle of DIW process have been investigated systematically.The explosive ink displayed stro ng shea rthinning behavior that permitted layer-by-laye r deposition from a fine nozzle onto a substrate to produce complex shapes.The EC content was varied to alter the pore structure distribution and rheological behavior of ink samples after curing.The deposited explosive composite materials are of a honeycombed structure with high porosity,and the pore size distribution increases with the increase of EC content.No phase change was observed during the preparation process.Both WPU and EC show good compatibility with CL-20 particles.Apparently high activation energy was realized in the CL-20-based composite ink compared with that of the refined CL-20 due to the presence of non-energetic but stable WPU.The detonation performance of the composite materials can be precisely controlled by an adjustment in the content of binders.The 3D honeyco mbed CL-20 structures,which are fabricated by DIW technology,have a very small critical detonation size of less than 69 μm,as demonstrated by wedge shaped charge test.The ink can be used to create 3D structures with complex geometries not possible with traditional manufacturing techniques,which presents a bright future for the development of intelligent weapon systems.展开更多
Furazan and furoxan represent fascinating explosophoric units with intriguing structures and unique properties.Compared with other nitrogen-rich heterocycles,most poly furazan and furoxan-based heterocycles demonstrat...Furazan and furoxan represent fascinating explosophoric units with intriguing structures and unique properties.Compared with other nitrogen-rich heterocycles,most poly furazan and furoxan-based heterocycles demonstrate superior energetic performances due to the higher enthalpy of formation and density levels.A large variety of advanced energetic materials have been achieved based on the combination of furazan and furoxan moieties with different kinds of linkers and this review provides an overview of the development of energetic poly furazan and furoxan structures during the past decades,with their physical properties and detonation characteristics summarized and compa red with traditional energetic materials.Various synthetic strategies towards these compact energetic structures are highlighted by covering the most important cyclization methods for construction of the hetercyclic scaffolds and the following modifications such as nitrations and oxidations.Given the synthetic availabilities and outstanding properties,energetic materials based on poly furazan and furoxan structures are undoubtedly listed as a promising candidate for the development of new-generation explosives,propellants and pyrotechnics.展开更多
This study developed a novel emulsion explosive containing sodium borohydride(NaBH 4).The effects of NaBH 4 content on the performance of the emulsion explosive were investigated using methods such as brisance,density...This study developed a novel emulsion explosive containing sodium borohydride(NaBH 4).The effects of NaBH 4 content on the performance of the emulsion explosive were investigated using methods such as brisance,density measurements,and theoretical calculations.Additionally,the thermal decomposition characteristics of the emulsion explosive samples were examined through thermogravimetric analysis.Results indicated that as the NaBH 4 content increased,the density of the explosive initially increased and then decreased,while the heat of explosion continuously increased.The brisance of the emulsion explosives is stable under different temperature conditions ranging from 20℃to 30℃.At 25℃,the brisance initially increased and then decreased,reaching a maximum value of 22.4 mm at a NaBH 4 content of 5%,which represents a 50.33%improvement compared to ordinary emulsion explosives.The TG curves of all samples exhibited consistent trends.Under the same heating rate,the initial decomposition temperature of the emulsion explosive increased with the addition of NaBH 4.展开更多
Density functional theory （DFT） has been employed to study the molecular geometries, electronic structures, infrared （IR） spectra, and thermodynamic properties of the high energy density compound hexanitrohexaazat...Density functional theory （DFT） has been employed to study the molecular geometries, electronic structures, infrared （IR） spectra, and thermodynamic properties of the high energy density compound hexanitrohexaazatricyclotetradecanedifuroxan （HHTTD） at the B3LYP/6-31G^＊＊ level of theory. The calculated results show that there are four conformational isomers （α, β, γ and δ） for HHTTD, and the relative stabilities of four conformers were assessed based on the calculated total energies and the energy-gaps between the frontier molecular orbitals. The computed harmonic vibrational frequencies are in reasonable agreement with the available experimental data. Thermodynamic properties derived from the IR spectra on the basis of statistical thermodynamic principles are linearly correlated with the temperature. Detonation performances were evaluated by using the Kamlet-Jacobs equations based on the calculated densities and heats of formation. It was found that four HHTTD isomers with the predicted densities of ca. 2 g·cm^-3, detonation velocities near 10 km·s^-1, and detonation pressures over 45 GPa, may be novel potential candidates of high energy density materials （HEDM）. These results may provide basic information for the molecular design of HEDM.展开更多
Density functional theory (DFT) method has been employed to study the effect of nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct the polycyclic or caged nitra-mines. Molecular...Density functional theory (DFT) method has been employed to study the effect of nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct the polycyclic or caged nitra-mines. Molecular structures were investigated at the B3LYP/6-31G** level, and isodesmic reactions were designed for calculating the group interactions. The results show that the group interactions ac-cord with the group additivity, increasing with the increasing number of nitroamino groups. The dis-tance between substituents influences the interactions. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the predicted densities and heats of formation, while thermal stability and pyrolysis mechanism were studied by the computations of bond dissociation energy (BDE). It is found that the contributions of nitroamino groups to the detonation heat, detonation velocity, detonation pressure, and stability all deviate from the group additivity. Only 3a, 3b, and 9a-9c may be novel potential candidates of high energy density materials (HEDMs) according to the quantitative cri-teria of HEDM (ρ ≈ 1.9 g/cm3, D ≈ 9.0 km/s, P ≈ 40.0 GPa). Stability decreases with the increasing number of N-NO2 groups, and homolysis of N-NO2 bond is the initial step in the thermolysis of the title com-pounds. Coupled with the demand of thermal stability (BDE > 20 kcal/mol), only 1,2,4-trinitrotriazacy-clohexane and 1,2,4,5-tetranitrotetraazacyclohexane are suggested as feasible energetic materials. These results may provide basic information for the molecular design of HEDMs.展开更多
There are numerous studies on nitrogen-rich heterocycles explosive design and synthesis due to their good detonation activity.A series of bistriazoles with different heterocyclic linkages were designed and calculated ...There are numerous studies on nitrogen-rich heterocycles explosive design and synthesis due to their good detonation activity.A series of bistriazoles with different heterocyclic linkages were designed and calculated by density functional theory(DFT)b3 lyp/6-311+G^(*)method.The structure,detonation properties and stability of the energetic compounds have been investigated.According to the results from heats of formation(HOFs),the HOF values of bistriazole with heterocycle linkage(M1~M4)are higher than those of the corresponding diamino-heterocycle bridged ones(M5~M8).By analyzing the bond dissociation energy(BDE),-NH-is not conducive to increase the stability of the derivatives.In terms of detonation performances and stability of bistriazole derivatives,the combination of furazan or tetrazole linkages with bis-triazoles may be considered as potential candidates for energetic materials.展开更多
Nitro and amino groups were introduced into piperidine skeleton to design derivatives of piperidine(labeled asα,β1,β2,β3,γandδ).Heats of formation(HOFs)are calculated in detail at the B3PW91/6-311+G(d,p)level fo...Nitro and amino groups were introduced into piperidine skeleton to design derivatives of piperidine(labeled asα,β1,β2,β3,γandδ).Heats of formation(HOFs)are calculated in detail at the B3PW91/6-311+G(d,p)level for these aminonitropiperidines.The results show that all derivatives have negative heats of formation,which were affected by the positions of substituted groups.The molecular stability is estimated and analyzed based on bond dissociation energies(BDE)and characteristic heights(H50).All derivatives designed in this paper are confirmed with lower impact sensitivity than 1,3,5-trinitro-1,3,5-triazinane(RDX)and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane(HMX).Furthermore,the detonation velocities(D)and the detonation pressures(P)are predicted via the Kamlet-Jacobs equation.In all these molecules,δhas comparable detonation character with that of RDX and HMX and can be the candidate of high-energy-density compounds(HEDCs).展开更多
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supported by the National Natural Science Foundation of China(Gant Nos.11372291 and 11902298)。
文摘Detonation performance is crucial for evaluating the power of high explosives(HEs),and the equation of state(EOS)that accurately describes the high-temperature,high-pressure,and high-temperature,medium-pressure states of detonation products is key to assessing the damage efficiency of these energetic materials.This article examines the limitations of the VLW EOS in representing the thermodynamic states of explosive detonation gas products under high-temperature and medium-to high-pressure conditions.A new gas EOS for detonation products,called VHL(Virial-Han-Long),is proposed.The accuracy of VHL in describing gas states under high-temperature and medium-to high-pressure conditions is verified,and its performance in evaluating explosive detonation and working capabilities is explored.The results demonstrate that VHL exhibits high precision in calculating detonation performance.Subsequently,the detonation performance of three new HEs(ICM-101,ONC,and TNAZ)was calculated and compared to traditional HEs(TATB,CL-20,and HMX).The results indicate that ONC has superior detonation performance compared to the other explosives,while ICM-101 shows a detonation velocity similar to CL-20 but with slightly lower detonation pressure.The detonation characteristics of TNAZ are comparable to those of the standard HE HMX.From the perspective of products,considering the comprehensive work performance(mechanical work and detonation heat),both ONC and ICM-101demonstrate relatively superior performance.
文摘To further explore the damage characteristics and impact response of the shaped charge to the solid rocket engine(SRE) in storage or transportation, protective armor was designed and the shelled charges model(SCM)/SRE with protective armor impacting by shaped charge tests were conducted. Air overpressures at 5 locations and axial acceleration caused by the explosion were measured, and the experimental results were compared with two air overpressure curves of propellant detonation obtained by related scholars. Afterwards, the finite element software AUTODYN was used to simulate the SCM impacted process and SRE detonation results. The penetration process and the formation cause of damage were analyzed. The detonation performance of TNT, reference propellant, and the propellant used in this experiment was compared. The axial acceleration caused by the explosion was also analyzed.By comprehensive comparison, the energy released by the detonation of this propellant is larger, and the HMX or Al particles contained in this propellant are more than the reference propellant, with a TNT equivalent of 1.168-1.196. Finally, advanced protection armor suggestions were proposed based on the theory of woven fabric rubber composite armor(WFRCA).
基金The project was supported by NNSFC (Nos. 10576030 and 10576016) and the Innovation Project for Postgraduates in the Universities of Jiangsu Province (AD20116)
文摘Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investigate the low sensitive explosive trans-1,4,5,8-tetranitro-1,4,5,8- tetraazadecalin （TNAD） and its seven bicyclic isomers. Their molecular geometries, electronic structures, thermodynamic properties, and detonation performances were predicted and compared. The relationships between structures and various properties were discussed in detail. The calculated results agree well with the available experimental data, and suggest that some compounds may be novel potential candidates of high energy density materials （HEDMs） with performances better than TNT （2,4,6-trinitrotoluene） and similar to RDX （1,3,5-trinitro-1,3,5-triazacyclohexane）.
文摘Intermolecular interactions and properties of TNT（2,4,6-trinitrotoluene）/CL-20（2,4,6,8,10,12-hexanitrohexaazaisowurtzitane） cocrystal were studied by density functional theory（DFT） methods. Binding energy, natural bond orbital（NBO）, and atom in molecules（AIM） analysis were performed to investigate the intermolecular interactions in the cocrystal. Results show that the unconventional CH···O type hydrogen bond plays a key role in forming the cocrystal. The variation tendency of entropy and enthalpy shows that the formation of the cocrystal is an exothermic process and low temperature will be benefit for the assembling of complexes. The calculated detonation velocity of the cocrystal agrees well with the experimental value which is higher than that of the physical mixture of TNT and CL-20. In addition, bond dissociation energies（BDEs） of the weakest trigger bond in TNT/CL-20 complex were calculated and the results show that the TNT/CL-20 complex is thermally stable. Finally, first-principles calculations were performed and analysis of the nitro group Mulliken charge indicates that the cocrystal is less sensitive than pure CL-20.
基金the financial support from the National Natural Science Foundation of China(No.11902298)the National Key Research and Development Program of China(No.2017YFC0804701)。
文摘Thermodynamic calculation is the theoretical basis for the study of initiation and detonation,as well as the prerequisite for forecasting the detonation performance of unknown explosives.Based on the VLWR(Virial-Wu)thermodynamic code,this paper introduced the universal solid equation of state(EOS)VINET.In order to truly reflect the compressibility of nanocarbon under the extremely high-temperature and high-pressure environment in detonation,an SVM(support vector machine)was utilized to optimize the input parameters of carbon.The detonation performance of several explosives with different densities was calculated by the optimized universal EOS,and the results show that the thermodynamic code coupled with the universal solid EOS VINET can predict the detonation performance parameters of explosives well.To investigate the application of the thermodynamic code with the improved VINET EOS in the working capacity of explosives,the interrelationship between pressure P-particle velocity u and pressure P-volume V were computed for the detonation products of TNT and HMX-based PBX(HMX:binder:insensitive agent=95:4.3:0.7)in the CJ isentropic state.A universal curve proposed by Cooper was used to compared the computed isentropic state,where the ratio of pressure to CJ state were plotted against the ratio of velocity to CJ state.The parameters of the JWL(Jones-Wilkins-Lee)EOS for detonation products were obtained by fitting the P-V curve.The cylinder tests of TNT and HMX-based PBX were numerically simulated using the LS-DYNA,it is verified that,within a certain range,the improved algorithm has superiority in describing the working capacity of explosives.
基金the research committee at Malek Ashtar University of Technology (MUT) for their invaluable support of this project
文摘Recent advancements have led to the synthesis of various new metal-containing explosives,particularly energetic metal-organic frameworks(EMOFs),which feature high-energy ligands within well-ordered crystalline structures.These explosives exhibit significant advantages over traditional compounds,including higher density,greater heats of detonation,improved mechanical hardness,and excellent thermal stability.To effectively evaluate their detonation performance,it is crucial to have a reliable method for predicting detonation heat,velocity,and pressure.This study leverages experimental data and outputs from the leading commercial computer code to identify suitable decomposition pathways for different metal oxides,facilitating straightforward calculations for the detonation performance of alkali metal salts,and metal coordination compounds,along with EMOFs.The new model enhances predictive reliability for detonation velocities,aligning more closely with experimental results,as evi-denced by a root mean square error(RMSE)of 0.68 km/s compared to 1.12 km/s for existing methods.Furthermore,it accommodates a broader range of compounds,including those containing Sr,Cd,and Ag,and provides predictions for EMOFs that are more consistent with computer code outputs than previous predictive models.
基金This research work was financially supported by the Advantage Disciplines Climbing Plan of Shanxi Province and Graduate Education Innovation Project in Shanxi Province(2016BY119).
文摘3D-Honeycombed CL-20 structures with low critical size of detonation have been fabricated successfully for intelligent weapon systems using a micro-flow direct ink writing(DIW) technology.The CL-20-based explosive ink for DIW technology was prepared by a two-component adhesive system with waterborne polyurethane(WPU) and ethyl cellulose(EC).Not only the preparation of the explosive ink but also the principle of DIW process have been investigated systematically.The explosive ink displayed stro ng shea rthinning behavior that permitted layer-by-laye r deposition from a fine nozzle onto a substrate to produce complex shapes.The EC content was varied to alter the pore structure distribution and rheological behavior of ink samples after curing.The deposited explosive composite materials are of a honeycombed structure with high porosity,and the pore size distribution increases with the increase of EC content.No phase change was observed during the preparation process.Both WPU and EC show good compatibility with CL-20 particles.Apparently high activation energy was realized in the CL-20-based composite ink compared with that of the refined CL-20 due to the presence of non-energetic but stable WPU.The detonation performance of the composite materials can be precisely controlled by an adjustment in the content of binders.The 3D honeyco mbed CL-20 structures,which are fabricated by DIW technology,have a very small critical detonation size of less than 69 μm,as demonstrated by wedge shaped charge test.The ink can be used to create 3D structures with complex geometries not possible with traditional manufacturing techniques,which presents a bright future for the development of intelligent weapon systems.
基金financial support from the financial support from the National Natural Science Foundation of China(Nos.21805223 and 21805226)the China Postdoctoral Science Foundation(No.2018M633552)the China Scholarship Council(No.201805290006)。
文摘Furazan and furoxan represent fascinating explosophoric units with intriguing structures and unique properties.Compared with other nitrogen-rich heterocycles,most poly furazan and furoxan-based heterocycles demonstrate superior energetic performances due to the higher enthalpy of formation and density levels.A large variety of advanced energetic materials have been achieved based on the combination of furazan and furoxan moieties with different kinds of linkers and this review provides an overview of the development of energetic poly furazan and furoxan structures during the past decades,with their physical properties and detonation characteristics summarized and compa red with traditional energetic materials.Various synthetic strategies towards these compact energetic structures are highlighted by covering the most important cyclization methods for construction of the hetercyclic scaffolds and the following modifications such as nitrations and oxidations.Given the synthetic availabilities and outstanding properties,energetic materials based on poly furazan and furoxan structures are undoubtedly listed as a promising candidate for the development of new-generation explosives,propellants and pyrotechnics.
基金supported by the Foundation of Anhui Engineering Research Center of New Explosive Materials and Blasting Technology of Anhui University of Science and Technology(AHBP2023B-03).
文摘This study developed a novel emulsion explosive containing sodium borohydride(NaBH 4).The effects of NaBH 4 content on the performance of the emulsion explosive were investigated using methods such as brisance,density measurements,and theoretical calculations.Additionally,the thermal decomposition characteristics of the emulsion explosive samples were examined through thermogravimetric analysis.Results indicated that as the NaBH 4 content increased,the density of the explosive initially increased and then decreased,while the heat of explosion continuously increased.The brisance of the emulsion explosives is stable under different temperature conditions ranging from 20℃to 30℃.At 25℃,the brisance initially increased and then decreased,reaching a maximum value of 22.4 mm at a NaBH 4 content of 5%,which represents a 50.33%improvement compared to ordinary emulsion explosives.The TG curves of all samples exhibited consistent trends.Under the same heating rate,the initial decomposition temperature of the emulsion explosive increased with the addition of NaBH 4.
基金Project supported by the National Natural Science Foundation of China （Nos. 10576030, 10576016） and the Innovation Project for Postgraduates in the Universities of Jiangsu Province （No. AD20116）.
文摘Density functional theory （DFT） has been employed to study the molecular geometries, electronic structures, infrared （IR） spectra, and thermodynamic properties of the high energy density compound hexanitrohexaazatricyclotetradecanedifuroxan （HHTTD） at the B3LYP/6-31G^＊＊ level of theory. The calculated results show that there are four conformational isomers （α, β, γ and δ） for HHTTD, and the relative stabilities of four conformers were assessed based on the calculated total energies and the energy-gaps between the frontier molecular orbitals. The computed harmonic vibrational frequencies are in reasonable agreement with the available experimental data. Thermodynamic properties derived from the IR spectra on the basis of statistical thermodynamic principles are linearly correlated with the temperature. Detonation performances were evaluated by using the Kamlet-Jacobs equations based on the calculated densities and heats of formation. It was found that four HHTTD isomers with the predicted densities of ca. 2 g·cm^-3, detonation velocities near 10 km·s^-1, and detonation pressures over 45 GPa, may be novel potential candidates of high energy density materials （HEDM）. These results may provide basic information for the molecular design of HEDM.
文摘Density functional theory (DFT) method has been employed to study the effect of nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct the polycyclic or caged nitra-mines. Molecular structures were investigated at the B3LYP/6-31G** level, and isodesmic reactions were designed for calculating the group interactions. The results show that the group interactions ac-cord with the group additivity, increasing with the increasing number of nitroamino groups. The dis-tance between substituents influences the interactions. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the predicted densities and heats of formation, while thermal stability and pyrolysis mechanism were studied by the computations of bond dissociation energy (BDE). It is found that the contributions of nitroamino groups to the detonation heat, detonation velocity, detonation pressure, and stability all deviate from the group additivity. Only 3a, 3b, and 9a-9c may be novel potential candidates of high energy density materials (HEDMs) according to the quantitative cri-teria of HEDM (ρ ≈ 1.9 g/cm3, D ≈ 9.0 km/s, P ≈ 40.0 GPa). Stability decreases with the increasing number of N-NO2 groups, and homolysis of N-NO2 bond is the initial step in the thermolysis of the title com-pounds. Coupled with the demand of thermal stability (BDE > 20 kcal/mol), only 1,2,4-trinitrotriazacy-clohexane and 1,2,4,5-tetranitrotetraazacyclohexane are suggested as feasible energetic materials. These results may provide basic information for the molecular design of HEDMs.
基金Supported by Opening Project of State Key Laboratory of Explosion Science and Technology(Beijing Institute of Technology)(No.KFJJ20-03M)Doctoral Foundation of SWUST(No.17zx7128)Major Special Projects of the Equipment Development Department of the Central Military Commission of China(No.14021001040305-5)。
文摘There are numerous studies on nitrogen-rich heterocycles explosive design and synthesis due to their good detonation activity.A series of bistriazoles with different heterocyclic linkages were designed and calculated by density functional theory(DFT)b3 lyp/6-311+G^(*)method.The structure,detonation properties and stability of the energetic compounds have been investigated.According to the results from heats of formation(HOFs),the HOF values of bistriazole with heterocycle linkage(M1~M4)are higher than those of the corresponding diamino-heterocycle bridged ones(M5~M8).By analyzing the bond dissociation energy(BDE),-NH-is not conducive to increase the stability of the derivatives.In terms of detonation performances and stability of bistriazole derivatives,the combination of furazan or tetrazole linkages with bis-triazoles may be considered as potential candidates for energetic materials.
基金supported by the Natural Science Foundation of Guizhou Education University(Nos.14BS017 and 2019ZD001)the Natural Science Foundation of Guizhou Province(No.QKHPTRC20185778-09)。
文摘Nitro and amino groups were introduced into piperidine skeleton to design derivatives of piperidine(labeled asα,β1,β2,β3,γandδ).Heats of formation(HOFs)are calculated in detail at the B3PW91/6-311+G(d,p)level for these aminonitropiperidines.The results show that all derivatives have negative heats of formation,which were affected by the positions of substituted groups.The molecular stability is estimated and analyzed based on bond dissociation energies(BDE)and characteristic heights(H50).All derivatives designed in this paper are confirmed with lower impact sensitivity than 1,3,5-trinitro-1,3,5-triazinane(RDX)and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane(HMX).Furthermore,the detonation velocities(D)and the detonation pressures(P)are predicted via the Kamlet-Jacobs equation.In all these molecules,δhas comparable detonation character with that of RDX and HMX and can be the candidate of high-energy-density compounds(HEDCs).
