BACK TO REFERENCES AND ABSTRACTS

References for Chapter 6 "Modeling and Simulation"

1. A Density Functional Theory of the Reaction of TNT with Sulfate Radical, Wang Guo-qing, Wu Yu-kai, Hou Qing-wei, Zhou Yan-xia, Zhou Zhi-ming [School of Chemical Engineering and the Environment, Beijing Institute of Technology, Beijing 100081, China], Chinese Journal of Explosives & Propellants. 2010, 33(2):10-12, 18.

Abstract: Using the density functional theory (DFT) and Gaussian 03 package software, the reaction mechanism for the TNT with sulfate radical reaction was studied. The geometries of all the molecules reactants, transition states and products were optimized and the harmonic vibration frequencies and the energies were calculated at the level of B3LYP/6-31G(d).The changes of geometry and stability of reaction process was analyzed. The experimental and calculated results show that the reaction of sulfuric radical with TNT was mainly controlled by dynamics and the major channel of hydrogen abstraction was the reaction of TNT-methyl hydrogen and sulfate radical, meanwhile the major channel of addition reaction was the reaction of non-substituted TNT-phenyl carbon and sulfate radical.

2. Numerical Simulation on Influence of Shell on Fuel Near-field Dispersal Velocity, Zhou Bao-shun, [The Second Artillery Engineering College, Xi’an 710025, China], Wang Shao-long, [The Second Artillery Arming Institute, Beijing 100085, China], Luo Yong-feng, [The Second Artillery Arming Institute, Beijing 100085, China], Niu Li-bo, [The Second Artillery Engineering College, Xi’an 710025, China], Hu Jian, [The Second Artillery Arming Institute, Beijing 100085, China], Liu Zhi-yong, [The Second Artillery Arming Institute, Beijing 100085, China], Chinese Journal of Explosives & Propellants. 2010, 33(2):53-56.

Abstract: Based on the AUTODYN program, the fuel near-field dispersal velocity of FAE was simulated. The fuel dispersal velocity curve under explosive load, the initial and maximum fuel dispersal velocity were obtained. The simulation results perfectly accorded with those gained from theoretical calculation. The results showed that the smaller the yield strength and thickness of outer shell, the higher the fuel dispersal velocity. For the inner shell, the factor of density should also be considered besides the yield strength.

3. Effects of NH_3 and ClO_3 on the Initial Pyrolysis of 1,3,5-Trinitro-1,3,5-triazine, Xu Wen, [Key Laboratory of Synthetic and Natural Functional Molecular Chemistry of Ministry of Education, Xi’an 710069, China], Zhai Gao-hong, [Key Laboratory of Synthetic and Natural Functional Molecular Chemistry of Ministry of Education, Xi’an 710069, China], Ding Li, [College of Chemistry & Materials Science/Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, China], Jiang Fu-ling, [Key Laboratory of Synthetic and Natural Functional Molecular Chemistry of Ministry of Education, Xi’an 710069, China], Suo Bing-bing, [Key Laboratory of Synthetic and Natural Functional Molecular Chemistry of Ministry of Education, Xi’an 710069, China], Wen Zhen-yi, [Key Laboratory of Synthetic and Natural Functional Molecular Chemistry of Ministry of Education, Xi’an 710069, China], Chinese Journal of Explosives & Propellants. 2010, 33(2):69-73.

Abstract: The structures of 1,3,5-trinitro-1,3,5-triazine (RDX) and its complexes with the pyrolysis products (NH3,ClO3) of ammonium perchlorate (AP) were optimized by the B3LYP/6-31g(d) method, and the bond dissociation energies of N-NO2 for RDX and its complexes were calculated. The results show that the geometrical configurations of the RDX in the complexes are similar to the RDX structure, but the original CS symmetry of RDX is destroyed. The axial nitryls of RDX in the complexes with NH3,ClO3 are prior to the equatorial nitryls in its pyrolysis process and there are trivial changes on the N-NO2 bond dissociation energies when RDX combines with NH3 and ClO3. However, once the complexes decompose, the product NO2 can react with NH3 more easily. This exothermic reaction may induce the subsequent pyrolysis process of RDX.

4. Effects of Ammonium Nitrate on CO Concentration in Combustion Gas of a Gun Shooting Guided Missile Propelling Charge, He Zeng-di, Lü Zhi-xing, Yuan Zhi-lei, Yang Li, Xiao Zhong-liang, [Department of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China], Chinese Journal of Explosives & Propellants. 2010, 33(2):82-85.

Abstract: The CO concentration in combustion products of propellant with different ammonium nitrate content was calculated by using minimum free energy method. The effects of ammonium nitrate on CO concentration in propellant combustion gas of a gun shooting guided missile propelling charge are investigated by means of closed-bomb-gas chromatography used in lab scale investigation and on-line IR used in gun operation. Tests results show that adding ammonium nitrate in gun propellant can increase the oxygen balance of propelling charge, also can reduce CO concentration in combustion gas of propelling charge and can reduce CO peak concentration. In particular condition, adding ammonium nitrate in gun propellant can effectively reduce the phenomena of exhausting carbon monoxide poisonous gas.

5. A Method of Computing/Determining the Kinetic Triplet of the Exothermic Decomposition Reaction of Energetic Materials from Peak Temperature and Conversion Degree at Tp of DSC Curves, Hu Rong-zu, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China, Department of Mathematic/Institutes ofData Analysis and Computation Chemistry, Northwest University, Xi’an 710069, China], Zhao Feng-qi, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Gao Hong-xu, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Zhao Hong-an, [College of Communication Science and Engineering, Northwest University, Xi’an 710069, China], Zhang Hai, [Department of Mathematic/Institutes of Data Analysis and Computation Chemistry, Northwest University, Xi’an 710069, China], Chinese Journal of Explosives & Propellants. 2010, 33(1):50-53.

Abstract: A method of computing/determining the kinetic triplet [E,A and f(α)] of the exothermic decomposition reaction of energetic materials was presented from peak temperature(Tp) and conversion degree at Tp(αp) of DSC curves under different constant heating rate conditions.Using this method,the kinetic triplet of the exothermic decomposition reaction of 2,6-bis(trinitromethyl)-4,8-dinitro-glycoluril,1,4,5,8-tetranitro-1,4,5,8-tetrazadelin and bis(1,3-dinitro-1,3-diazacyclohexanone-2) was obtained.

6. Numerical Simulation on Fluctuation Value of Volume Flow Rate for the Inside Layer of the Variable-burning Rate Propellant, Gao Ke-zheng, Ma Zhong-liang, Xiao Zhong-liang, [Chemical Industry and Ecology Institute, North University of China, Taiyuan 030051, China], Chinese Journal of Explosives & Propellants. 2010, 33(1):71-74.

Abstract: Three-dimensional flows of variable-burning rate propellant solution in the screw are simulated using the POLYFLOW in different operating conditions. Simulation results indicate that the volume flow rate of core material is directly proportional to the screw velocity. When the screw velocity is different, the high frequency fluctuation values of the volume flow rate are between 0.02% and 0.03%. The fluctuation values of the volume flow rate are directly proportional to the fluctuation values of the screw velocity. The volume flow rate of the core material are directly proportional to the entrance pressure. When the entrance pressure is different,the high frequency fluctuation values of the volume flow rate are between 0.024% and 0.026%. The fluctuation values of the volume flow rate rapidly increase with the entrance pressure increase, when the fluctuation value of entrance pressure is greater.

7. Theoretical Study on Structure, Heat of Formation and Detonation Properties of Picrate-based Energetic Ionic Salts, Li Zhi-min, [State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China], Yan Ying-jun, [Jiangxi Journalism and Publication College, Nanchang 330224, China], Ji Hui-ying, [State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China], Zhang Jian-guo, [State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China], Zhang Tong-lai, [State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China], Yang Li, [State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China], Chinese Journal of Explosives & Propellants. 2009, 32(6):6-10.

Abstract: The DFT-B3LYP method was employed to optimize the molecular geometries of five kinds of picric energetic ionic salts: ammonium; aminoglycoluril; carbohydrazide; aminoguanidinl; diaminotetrazole. Their IR vibration frequency and heat of formation were investigated. Based on the heat of formation, the detonation properties (detonation velocity and detonation pressure) of the title compounds were estimated from the Kamlet-Jacobs equation.

8. Molecular Simulation of Effect of Aluminum Powder Oxidation on Interface Adsorption for HTPB, Jiao Dong-ming, Yang Yue-cheng, Qiang Hong-fu, Wu Wen-ming, [Xi’an Hi-Tech Institute, Xi’an 710025, China], Chinese Journal of Explosives & Propellants. 2009, 32(6):79-83.

Abstract: In order to explore the effect of aluminum powder oxidation on interface properties for binding agents of HTPB propellant, molecular dynamics method(MD) and COMPASS force field were adopted to simulate the adsorption energy and mechanical properties (elasticity coefficient, moduli and Poisson ratio) of the interfaces constructed by HTPB, Al and Al2O3. By analyzing adsorption energy and pair correlation function, the essence of interface interaction was elucidated. Simulation results showed that the rigidities of Al and Al2O3 were weaken and the elasticity was strengthened after coating with HTPB. The adsorption energy of HTPB on Al2O3 crystal faces is far more than on Al crystal faces. The interaction of HTPB/Al interface is composed of Vdw action,while the interaction of HTPB/Al2O3 is mainly related to static action.

9. Safety Analysis on Truing Process of Solid Propellant by Finite Element Method, Li Jun, Zhao Xiao-bin, Wang Chen-xue, Guan Hong-bo, Cheng Li-guo, Cheng Xin-li, Wang Ning, [Research Center of Solid Propellant Safety Technology of Aerospace Industry, Xiangfan Hubei 441003, China], Chinese Journal of Explosives & Propellants. 2009, 32(6):87-90.

Abstract: In order to study the hazard point of truing process,the truing process of solid propellant was predicted by a thermalmechanical coupled finite element method. Based on the viscoelastic integral constitutive relation, the rules of temperature response of truing process caused by pressure and friction were obtained, and the hazard point was calculated. The results showed that the temperature in solid propellant truing process increases with increasing of truing velocity, and the maximum temperature in solid propellant truing process could attain up to 65℃ when the truing velocity was 10mm/s.There was no remarkable temperature change for the maximum temperature under the truing thickness of 1.0mm, 1.5mm and 2.5mm.The hazard area in truing process was on the surface of solid propellant scraps rather than the cutter edge.

10. Experiment Study and Numerical Simulation of Shock Wave Generated by Thermobaric Column Exploding in Limited Space, Chen Hao, Tao Gang, Pu Yuan, [College of Power Engineering, Nanjing University of Science and Technology, Nanjing 210094, China], Chinese Journal of Explosives & Propellants. 2009, 32(5): 41-45,57.

Abstract: The connected limited and limitless space are designed and the propagation characteristics of shock wave that generated by thermobaric column exploding in limited space is tested. The overpressure curves in different distances are obtained by experiment and numerical simulation. The results show that the overpressure curve of limited space has many peaks, which is different from overpressure curve of limitless space that has only one peak. This phenomenon is caused by the structure of limited space. Through three-dimensional numerical simulation using LS-DYNA software, the propagation process in different distances are analyzed. The numerical results are in agreement with the experimental results.

11. Cylinder Test of Aluminized Explosives and Its Numerical Simulation, Han Yong, Huang Hui, Huang Yi-min, Lu Xiao-jun, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Chinese Journal of Explosives & Propellants. 2009, 32(4):14-17.

Abstract: Power abilities of two aluminized explosives with diameters of 50 mm and 100 mm were studied by cylinder test and the relationships between expansion distance and time were gained. Using the finite element hydrodynamic code LS-DYNA, the cylinder tests of two aluminized explosives were simulated and the Lee-Tarver ignition and growth trinomial model was adopted. The parameters of JWL equation of state about detonation products of aluminized explosives and the Lee-Tarver ignition and growth reactive flow function were obtained by comparing the simulation results and test results, which could be reproduced accurately the cylinder tests of two aluminized explosives. The calculated result reveals the expansion process of the cylinder wall driven by the later released energy of aluminized explosives can be imaged very good by the Lee-Tarver ignition and growth reactive trinomial model.

12. A Density-Functional Theoretical Investigation, Thermodynamic Properties and Adiabatic Time-to-Explosion of ATO, Hu Yin, [School of Chemical Engineering, Northwest University, Xi’an 710069, China], Ma Hai-xia, [.School of Chemical Engineering, Northwest University, Xi’an 710069, China], Li Jun-feng, [.School of Chemical Engineering, Northwest University, Xi’an 710069, China], Song Ji-rong, [Conservation Technology Department, The Palace Museum, Beijing 100009, China], Hu Rong-zu, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Chinese Journal of Explosives & Propellants. 2009, 32(4):18-22.

Abstract: The theoretical investigation on 4-amino-1,2,4-triazol-5-one(ATO) as a structure unit was carried out by using density functional theory(DFT) method at the B3LYP/6-311G**level, and the population analysis and the stability was also discussed. The specific heat capacity of ATO was determined with continuous Cp mode of microcalorimeter(Micro-DSC Ⅲ). The relationship between the specific heat capacity of ATO and the thermodynamic temperature Cp=1.482 915-6.209 699×10-3T+1.699 017×10-5T2(J•g-1•K-1) and the standard molar specific heat capacity of ATO of 114.18 J•mol-1•K-1 in 298.15 K were obtained. According to the relationship between specific heat capacity and thermodynamic functions: enthalpy,entropy, Gibbs free energy of ATO in the range from 283 K to 353 K,relative to the standard temperature 298.15 K,were calculated. Using the relationship between Cp and T and the thermal decomposition parameters,adiabatic time-to-explosion of ATO was also evaluated to be 408.05 s.

13. Molecular Simulation of Effect of Bonding Agents on Interface Interaction for HTPB and Al/Al_2O_3, Jiao Dong-ming, Yang Yue-cheng, Qiang Hong-fu, Wu Wen-ming, [Xi’an Hi-Tech Institute, Xi’an 710025, China], Chinese Journal of Explosives & Propellants. 2009, 32(4):60-63.

Abstract: The molecular dynamics method and COMPASS force field were adopted to simulate adsorption energy and mechanical properties of the interfaces constructed by HTPB, bonding agents and crystal faces of Al and Al2O3. The results show that the adsorption energy of bonding agents on Al2O3 crystal is more than that of HTPB on Al2O3 crystal, while the adsorption rule on Al crystal is not distinct.The adsorption energy of bonding agent(TEA) and HTPB on Al2O3 crystal faces is far more than that on Al crystal faces. The(001) surface of Al has the greater adsorption energy than that of(011) surface, while the (010) surface of Al2O3 has the greater adsorption energy than that of(001) surface. The higher the adsorption energy, the better the mechanical property. The effect of bonding agents on mechanical properties (tensile modulus) of adsorption system decreases in the order: TAZTEAMAPO•HACMAPOHX-752.

14. Properties Prediction of Picryl Furazan Ether Compounds, Lai Wei-peng, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Ge Zhong-xue, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Qiu Shao-jun, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Lian Peng, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Xue Yong-qiang, [Applied Chemistry of Taiyuan University of Technology, Taiyuan 030024, China], Chinese Journal of Explosives & Propellants. 2009, 32(3):38-40,49.

Abstract: In order to obtain high energy density materials with good properties, picryl furazan compounds with oxy bridges were designed. These compounds were picryl (3-nitrofurazan-4) ether (FOP),bis (3-nitrofurazan-4) picryl ether(DFOP) and tri(3-nitrofurazan-4) picryl ether(TFOP). The densities of formation,enthalpies,detonation properties and stabilities of these compounds were calculated by B3LYP/6-31G method, Kamlet formula and experiential formula of H50. The results show that,the density, enthalpy of formation and detonation property of obtuse picryl compounds increased when introducing nitrofurazan unit to the compounds. The stabilities of furazan compounds can be improved when introducing picryl to the compounds.

15. Theoretical Studies of Interreaction of Complex System Nitroglycerin-Polymer Binder, Fan Xiao-wei, Ju Xue-hai, Sun Xiao-qiao, Xiao He-ming, [School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China], Chinese Journal of Explosives & Propellants. 2009, 32(3):46-49.

Abstract: Geometrical structures of the supermolecular systems of nitroglycerin(NG) with polyethylene glycol(PEG), hydroyl-terminated polybutadiene(HTPB), glycidyl azide polymer(GAP), poly(3-azidomethyl)3-methyl-oxetane(AMMO) and poly(3,3-bis(azidomethyl)-oxetane)(BAMO) were optimized by the semiempirical molecular orbital theory PM3 method. Binding energies, after corrections for dispersion energies, were approximately obtained. The binding energies of five complex systems are-49 kJ/mol to-60 kJ/mol as polymerization degree n=4. When the polymerization degree increases, with the exception of NG with GAP and BAMO, the strengths of the intermolecular interactions of complex systems increase. In the complexes, the shortest intermolecular contacting distances between two submolecules of the complexes are 0.270 nm to 0.340 nm

16. Study on Software of Solid Propellant Burning Rate Prediction Based on one-dimensional Steady-state Reaction Gas Flow, Feng Feng, Chen Jun, Zheng Ya, Song Hong-chang, [School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China], Chinese Journal of Explosives & Propellants. 2009, 32(3):58-61, 65.

Abstract: Based on the model of one-dimensional steady-state reaction gas flow, the correction factors of burning rate related to double base propellant, modified double base propellant and composite solid propellant were summed up, the application scope of theoretical combustion model was broadened. Using Visual C++and Microsoft Access for the development tools, the software of solid propellant burning rate prediction(SPRS) was completed by the structural parameters of chemical bonds. The software was based on system of Windows XP,user-friendly, easy to use, and with the functions of data updating and information querying. The burning rates and pressure indexs could been calculated when the chemical compositions of the propellant(formula) and the pressures were given. The compositions of the propellant (formula) could be adjusted by giving the burning rates and pressure indexs too. It was of great significance in development of cycle-shortening and cost-saving of solid propellant.

17. The Interior Ballistic Model and Numerical Simulation of Multilayer Gun Propellant Charge, Zhang Jiang-bo, Zhang Yu-cheng, Jiang Shu-jun, Yu bin, Yang Yan, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Chinese Journal of Explosives & Propellants. 2009, 32(3):83-86.

Abstract: The interior ballistic mathematics model of multilayer propellant charge was established based on the classical interior ballistic theory and the interior ballistic process of 59model 100 mm gun was calculated with the simulating program compiled by MATLAB. The calculated results indicate that on the assumption that each layer charge with propellant SF-3, propellant D, propellant GN, propellant SD, when the layers of multilayer charge from one to four, the muzzle velocity increase 3%, 3.63%, 3.69; when the ratio of each layer burning rate is 1∶1.4∶1.8∶2.2, the ratio of each layer thickness is 5.5∶1.5∶1∶2, the max pressure is 306.4 MPa, the muzzle velocity is 932.4 m/s, then the muzzle velocity increasing 3.69% and keeping the max pressure invariable, it is in evidence that the pressure platform effect. Considering the interior ballistic and the feasibility on the technique, it is very effective that adopting three layers on the multilayer charge. For multilayer charge, with a certain weapon, there is only one relation between the ratio of each layer burning rate and the ratio of each layer thickness, the keeping invariable max pressure and the most muzzle velocity increasing.

18. The One-dimensional Interior Ballistic Aerodynamic Model and Numerical Simulation of Traveling Charge, Yang Jing-guang, [The First Aeronautical Institute of Air Force, Xinyang Henan 464000, China],Yu Yong-gang, [Nanjing University of Science and Technology, Nanjing 210094, China], Chinese Journal of Explosives & Propellants. 2009, 32(1):13-16.

Abstract: In order to resolve design of the solid traveling charge in interior ballistic, an advance one-dimensional interior ballistic aerodynamic model of the projectile is established. Taking into account the changed quality of projectile, a numerical simulation of the structural parameters of the traveling charge in interior ballistic process of 30mm artillery is performed by the MacCormack format. The space pressure distribution curve of traveling charge at all times after the shell is obtained. The pressure distribution curve are analyzed and compared with that for the regular charge. By analyzing the distribution of pressure on space after the shell and the shooting results, showing that under the conditions of the same charge, projectile weight and max pressure, in comparison with the regular charge, traveling charge has faster muzzle velocity and higher pressure and can improve the promoted efficiency of interior ballistic.

19. Numerical Simulation of the Diffraction Detonation Wave Based on the Modified SPH Method, Zhou Jian-hui, Sun Xin-li, Gao Weiran, Han Ya-wei, Nie Hu, [The Second Artillery Engineering Institute, Xi’an 710025, China], Chinese Journal of Explosives & Propellants. 2009, 32(1):63-69,73.

Abstract: To investigate the non-ideal propagation of detonation waves in the spherical shell of the charge containing a metal spherical body, based on the modified SPH method, a simulation of detonation waves′ propagation is figured out, and a simple engineering approximate calculation method is given to compute the propagation time of waves in the metallic spherical shell of charge. The results show that the characteristic detonation time obtained by simulation is consistent greatly with that obtained by theory analysis, indicating the modified SPH method is feasible and rational for explosion numerical simulation.

20. Effect of Oxygen Balance of Propellant on Muzzle Flash, He Zeng-di, Liu You-ping, He Li-ming, Xiao Zhong-liang, [School of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China], Chinese Journal of Explosives & Propellants. 2008, 31(6):57-59.

Abstract: The combustible gas concentration in combustion products of propellant with different oxygen balance was calculated by using minimum free energy method. The combustible gas composition of the propellant concentration was analyzed by closed-bomb and gas chromatography. The photographs of muzzle flash were taken by high speed camera. The area, diameter and photo density of muzzle flash on photographs were analyzed. The results show that with raising the propellant oxygen balance the combustible gas concentration and the area, the diameter and the photo density of muzzle flash are reduced. In particular condition, increasing oxygen balance of propellant can effectively reduce muzzle flash phenomena.

21. Theoretical Calculation on the Thermodynamic Properties for the Combustion Products of Propellant, Xu Yang-sen, Lu Zhuan, Wang Ming-liang, Tian De-yu, Liu Jian-hong, [School of Chemistry and Chemical Engineering, Shenzhen University, Shenzhen Guangdong 518060, China], Chinese Journal of Explosives & Propellants. 2008, 31(6):65-68.

Abstract: The thermodynamic properties for the combustion products of the rocket propellants, chloride and fluoride of Cu, Pb, B, Al, were studied in detail by using density functional theory(DFT) at B3LYP/6-311G(d,p) and B3LYP/SDD levels. Thermodynamic properties of diatomic molecules were calculated by statistical mechanical method based on Morse potential in the range of 300K to 6000K.The results show that the values of heat capacity and entropy obtained from Morse potential approach for CuF, PbF, PbCl, BCl, ClO, AlCl, AlF and BF diatomic molecules are in good agreement with reference data with the deviation of 1%-2%, indicating that the statistical mechanical method based on Morse potential can be used to calculate the thermodynamic properties for the combustion(diatonic products molecules) of the rocket propellant conveniently.

22. Numerical Simulation of Two Dimension Shock Initiation and Detonation Behavior of PBX, Liang Zeng-you, [School of Mechatronics Engineering, North University of China, Taiyuan 030051, China], Huang Feng-lei, [State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China], Zhang Zhen-yu, [National University of Defense Technology, Changsha 410073, China], Wang Hui, [School of Mechatronics Engineering, North University of China, Taiyuan 030051, China], Chinese Journal of Explosives & Propellants. 2008, 31(5):15-18.

Abstract: A reaction rate function model built up based on KIM model is applied to analysis damage influence on initiation and detonation behavior of PBX. Reaction rate function model parameter is obtained by genetic algorithms. And validation of the model is verified by comparing simulation results with Forest-Fire model. Two dimension numerical simulation of PBX is executed to explosive′s initiation and detonation process by embedded the new reaction rate function model into finite element analysis program. Numerical simulation results are in good agreement with experiment results of damaged explosives shock initiation and detonation behavior. The new reaction model can be used to analyze detonation mechanism of damaged explosive while porosity and grains size is changed by impact load.

23. Density Functional Theory of Intermolecular Interactions of Aza-calix[4]arene with RDX, Hou Su-qing, Cao Duan-lin, Zhang Wen-yan, Liu Sheng-nan, [College of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China], Chinese Journal of Explosives & Propellants. 2008, 31(5):19-23.

Abstract:The optimized geometries of four complexes of aza-calix[4] arenas1～4 and RDX are obtained with density functional theory method at the B3LYP/6-31G(d) level. The intermolecular interaction energy is calculated with basis set superposition error correction(BSSE) and zero point energy correction(ZPE) and compared. The interaction energies dominantly from hydrogen bonds. Natural bond orbital(NBO) analysis is performed to reveal the origin of the interaction. The calculated results of the intermolecular interaction energy show that tetra-aza-calix[2]-m-diamido-arene[2]-2-amido-1,3,5-tri-azine is better to eliminate RDX from explosive waste water.

24. Investigation of Density, Detonation Velocity and Impact Sensitivity of Aromatic Nitro-compounds by Quantum Chemistry and QSPR Method, Lai Wei-peng, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Lian Peng, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Wang Bo-zhou, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Ge Zhong-xue, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Zhang Zhi-zhong, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Xue Yong-qiang, [Department of Applied Chemistry, Taiyuan University of Technology, Taiyuan 030024, China], Pang Xian-yong, [Department of Applied Chemistry, Taiyuan University of Technology, Taiyuan 030024, China], Chinese Journal of Explosives & Propellants. 2008, 31(5):28-32.

Abstract: Thirty-two different descriptors were calculated by Gaussian98 and other programs on the basis of structure-properties. The relationships between the density, detonation velocity and impact sensitivity of aromatic nitro-compounds and the descriptors were established by quantitative structure-property relationships (QSPR) method in Cerius2 program package, and the correlative coefficient were 0.951, 0.992 and 0.923, respectively. The average errors between the estimated and experimental values were 1.92, 0.93 and 5.10 percent, respectively. The detonation velocities calculated by QSPR and Kamlet method were compared, and it was obvious that the veracity of the former is higher than that of the latter. Furthermore, the factors which mainly affect the density, detonation velocity and impact sensitivity and which increase the density, detonation velocity, but decrease the impact sensitivity of aromatic nitro-compounds were discovered.

25. Effect of Pore Shape on the Deformation Characteristics under the Lauch Load, Xiang Cong, Zhang Qi, [State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China], Chinese Journal of Explosives & Propellants. 2008, 31(5):33-37.

Abstract: In order to investigate the effect of the deformation process of interior pore of warhead under the launch load on the safety of gun propellant, a numerical simulation is carried out by ANSYS/LS-DYNA software. The results show that there is little difference to elliptical and spherical pore with the same volume for the deformation characteristics.

26. Molecular Simulation on Plasticizer Migration in the Bond System of HTPB Propellant, Li Hong-xia, Qiang Hong-fu, Wu Wen-ming, [The Second Artillery Engineering Institute, Xi’an 710025, China], Chinese Journal of Explosives & Propellants. 2008, 31(5):74-78.

Abstract: To overcome the disadvantage of experimental means, the molecular models of plasticizer and the bond system were constructed. The compatibility and the diffusibility of dioctyl sebacate(DOS) in the bond system of hydroxyl terminated polybutadiene(HTPB) and isophorone diisocyanate(IPDI),were investigated by molecular simulation method under the COMPASS(condensed-phase optimized molecular potentials for atomistic simulation studies)force field. The solubility parameters of components were calculated by amorphous cell dynamics method and the compatibitity of DOS with HTPB and IPDI was judged. The results show that: DOS is well compatible with HTPB and IPDI, which is in good agreement with the conclusion of compatibility drawn by the bind energy gained by blend method. The diffusion coefficient of DOS in the bond system of HTPB and IPDI by the simulation method of molecular dynamics is 1.2×10-7cm2•s-1.

27. Study of Strength of Base Bleed Charge in Projectile Shot, Zhang Hong-lin, [School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China / Qingyang Chemical Industry Corporation, Liaoyang Liaoning 111002, China], Chinese Journal of Explosives & Propellants. 2008, 31(5):79-83.

Abstract: In order to study the strength of the base bleed charge in projectile shot, the mathematic model and the strength condition under load and stress of the base bleed charge in projectile shot were established based on strength theory. The reason causing the base bleed charge be destroyed was analyzed from the force state and the strength condition. The results show that the increase of the stress is the main reason causing the base bleed charge to be destroyed.

28. Relationship between the Impact Sensitivities and Aromaticity for Nitroanilines Explosives, Du Jun-liang, [School of Materials Science and Engineering, Southwest University of Science and Technology(SWUST), Mianyang Sichuan 621010, China], Shu Yuan-jie, [School of Materials Science and Engineering, Southwest University of Science and Technology(SWUST), Mianyang Sichuan 621010, China], Zhou Yang, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Wang Ping, [Graduate Department of China Academy of Engineering Physics, Mianyang Sichuan 621900, China], Yin Ming, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China],Long Xin-ping, [CAEP, Mianyang Sichuan 621900, China], Zhu Zu-liang, [CAEP, Mianyang Sichuan 621900, China], Chinese Journal of Explosives & Propellants. 2008, 31(4):6-9.

Abstract: Geometry optimizations and frequency calculations were carried out for five nitroaniline explosives by means of density functional theory (DFT). Vibrational analyses show that the optimized structures have no imaginary frequencies, which indicate that the structure of each molecule corresponds to a local minimum on the potential energy surface. The aromaticity index HOMA and NICS values were calculated and the relationship between the impact sensitivity and aromaticity was studied. Results show a good linear correlation between them. Increase of the ring aromaticity accompanied by an increase in the respective impact sensitivities. This study demonstrates that the aromaticity can be used to evaluate the impact sensitivity of explosives.

29. Numerical Simulation on Factors Affecting Ignition Characteristics of A New Engine, Lu Wei, [Xi’an Institute of Electromechanical Information Technology, Xi’an 710065, China], Jiang Jian-jun, [The PLA General Staff’s Army Aviation Bureau and Work in the Xi’an Delegate Office, Xi’an 710077, China], Zhang Qun, [College of Power and Energy, Northwestern Polytechnic University, Xi’an 710072, China], Chinese Journal of Explosives & Propellants. 2008, 31(4):72-76.

Abstract: The mechanism of deflagration to detonation transition (DDT) of liquid octane/air mixture in a one-dimension sealed space was studied and a model program was developed by using theory of one-dimension reacting flow, particle-trajectory model dual-step reaction model and computer-programming technology. The effect of detonation wave ignition energy and initial temperature of liquid power on the structure and development of detonation wave was studied. The results show that the detonation intensity rises with ignition energy but decreases as initial temperature increases. The numerical results are in good agreement with experimental ones, indicating that the method and program developed is feasible.

30. Application of 2D Viscous CE/SE Method in Numerical Simulation of Explosion Field with the Gear Wave Wall, Li Xin, [School of Power Engineering, Nanjing University of Science and Technology, Nanjing 210094, China], Weng Chun-sheng, [National Key Lab of Transient Physics, Nanjing University of Science and Technology, Nanjing 210094, China], Chinese Journal of Explosives & Propellants. 2008, 31(3):1-5.

Abstract: Flows of blast waves with gear wave wall around the explosion point is simulated numerically by using two-dimensional viscous CE/SE method. The rule of interaction between blast waves and gear wave wall is analyzed. Pressure contours which can clearly show the transformation of shock structure are obtained. Numerical results show that blast waves reflect or pass around the gear wave wall. By comparing with the explosive field without gear wave wall, the cut effect of a gear wave wall on explosion in air is analyzed. More analyses about pressure far field under the influence of the height or thickness of gear wave wall have been done. Numerical simulation results can be contributed to the research of the protection in the explosive field.

31. Analysis about Progressive Combustibility of Variable Burning-rate Gun Propellant Based on Closed-bomb Test Data, Zhang Li-hua, Xiao Zhong-liang, Lü Bing-feng, Liu You-ping, Ma Zhong-liang, He Zeng-di, He Li-ming, [School of Chemical Engineering and Environment, North University of China, Taiyuan 030051, China], Chinese Journal of Explosives & Propellants. 2008, 31(3):67-70.

Abstract: In order to further investigate the progressive combustibility of variable burning-rate gun propellants, a mathematic physical model to describe the energy releasing regularity of gun propellant based on closed-bomb test data is put forward. The progressive combustibility of a variable burning-rate nitroamine gun propellant which has a center hole and double layer was studied through closed-bomb test. The results show that the presented mathematic physical model can be used quantitatively to estimate the strength of progressive combustibility of gun propellant; this developed nitroamine gun propellant exhibits progressive combustion feature and its progressive combustibility can be controlled by adjusting its formulation and physical dimension.

32. Numerical Simulation on the Influence Factors of Boron Particle Ignition in Solid Propellant Ramjet Environment, Wu Wan-e, [Section 503 of the Second Artillery Engineering Institute, Xi’an 710025, China], Pei Ming-jing, [College of Astronautics Northwestern Poly-technical University, Xi’an 710072, China], Guo Er-ling, [Section 503 of the Second Artillery Engineering Institute, Xi’an 710025, China], Zhao Peng, [Section 503 of the Second Artillery Engineering Institute, Xi’an 710025, China], Mao Gen-wang, [College of Astronautics, Northwestern Poly-technical University, Xi’an 710072, China], Chinese Journal of Explosives & Propellants. 2008, 31(3): 79-82.

Abstract: The boron particle ignition in solid propellant ramjet environment was numerically simulated with revised Williams combustion model. The influences of environment temperature, the species and concentration of oxidizer, particle radius and the oxide layer thickness on boron ignition were analyzed. The calculated results show that, the ignition delay time and ignition time decrease with the increase of environment temperature or the increase of H2O vapor pressure. The ignition delay time increases with the increase of O2 pressure. The increase of boron particle radius makes oxide thickness increase, and ignition time and ignition delay time prolong.

33. Simulated Analysis on Interior Ballistic of Sequential Charge, Zhang Jiang-bo, Jiang Shu-jun, Yu Bin, [Xi’an Modern Chemistry Research Institute,Xi’an,710065, China], Chinese Journal of Explosives & Propellants. 2008, 31(3):87-90.

Abstract: Based on the classical interior ballistic theory, a mathematics model of sequential charge was founded. With the simulating program compiled by MATLAB, one small-bore weapon were simulated. The effect of different charge weight, spout diameters and igniting time on the p-t curves and v-t curves were simulated and analyzed. The calculated results show that for the subsidiary charge weight there is an ideal value with which the efficiency of the subsidiary charge will be maximum; for the spout diameters there is a threshold value, up or down that value the muzzle velocity will decrease; for the igniting time there is a certain value, the efficiency is best with changeless maximum pressure. Adopting suitable subsidiary charge weight and spout diameters and precisely controlling the igniting time is the key to achieve the pressure platform at the maximum pressure.

34. Establishment of the Primary Combustion Model of Fuel-rich Solid Propellant with Agglomerated Boron Powder, Xu Hui-xiang, Zhao Feng-qi, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Chinese Journal of Explosives & Propellants. 2008, 31(2):34-37,42.

Abstract: In order to study the effect of agglomerated boron powder on the energy release and burning rate characteristics of boron-based fuel-rich solid propellant, the physical and mathematical combustion models of this propellant were established based on the experimental analyses and BDP model. The combustion surface of the model makes up of two parts, agglomerated boron powder and conglomeration regions of AP,HTPB binders. The AP flame and final flame conglomeration regions are formed in gas phase, and the binder of agglomerated boron powders participates in pervasion flame and final flame. On the assumption that agglomerated boron powder is an inert substance in primary combustion, the mathematical model of fuel-rich solid propellant with agglomerated boron powders is put forward. By predigesting the AP/HTPB and agglomerated B/AP/HTPB system, the SAP/S expression of burning rate formulation is deduced. The effect of the volume fraction ζ1 of agglomerated boron powders on the combustion surface of propellants is considered adequately in the model, and the volume factor of agglomerated boron powders is introduced to the mathematical model. The model can reasonably explain the main combustion characteristics of this propellant.

35. Molecular Simulation of Cellulose-based Energetic Binders, Huang Rui, Yao Wei-shang, Tan Hui-min, [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China], Chinese Journal of Explosives & Propellants. 2008, 31(1):64-67.

Abstract: Performances of nitrocelluloses(NC) and nitric acid ester of cellulose glycidyl ether(NGEC) were calculated by molecular simulation in COMPASS forcefield using Synthia module of Materials Studio. The results that are in agreements with the theories and experiments indicate that molecular simulation by Synthia module is practicable in qualitative analysis of the system. Properties of azidodeoxycellulose(AC), azidodeoxycellulose glycidyl ether(ACGE), azidodeoxycellulose nitrate(ACN) and nitrocellulose azidonitrate glycidyl ether(NCAGE) were predicted by Synthia modules. The effects of different degree of substitution and different groups on properties of those binders were analyzed. Predicting data show that ACN and NCAGE are high energetic binders with better mechanical and processing properties.

36. Theoretical Study on Effect of Tetrazine Structures on Their Thermal Decomposition Mechanisms, Xiong Ying, Shu Yuan-jie, Wang Xin-feng, Zong He-hou, Zhou Yang, Yin Ming, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Chinese Journal of Explosives & Propellants. 2008, 31(1):1-5.

Abstract: The thermal decomposition trajectories of s-tetrazine molecule and its five derivatives were simulated by ab initio molecular dynamics (AIMD) method to acquire the possible decomposition pathways and identify their relative importance. The reaction channels were studied by density functional theory(DFT) at B3LYP/6-311G(d,p) level to locate the local minimum points and the transition structures, and to verify the result of AIMD in terms of energy, suggesting that s-tetrazine molecule underwent concerted triple dissociation, just as its photolysis mechanism. The effect rules of five different substituents on the modes of tetrazine ring opening, the stability of the tetrazine ring and thermal decomposition mechanism of tetrazine derivatives were obtained. If the stability of the substituent is better than that of the tetrazine ring, decomposition occurs first through the ring breaking. Otherwise, the substituent reactions first take place. Moreover, some new conclusions about the effect of intermolecular reaction on the thermal decomposition mechanisms of tetrazines were achieved.

37. Creep Model of PBX Based on Modified Time Hardening Theory and its Application, Tang Wei, [Graduate School of CAEP, Mianyang Sichuan 621900, China], Li Ming, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Hai-yan, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Zhang Qiu, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Zhao Xiao-dong, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Chinese Journal of Explosives & Propellants. 2007, 30(6):1-4.

Abstract: A creep model based on modified time hardening theory is promoted to simulate the short duration creep behavior of PBX components. 15 groups model parameters are determined by using data from 15 uni-axial compressive creep tests of a type of PBX based on HMX. Simulated parameters of 3 groups are used to build an initial creep model which is validated by ANSYS simulation software. The universal parameters of the creep model are determined based on the principle of little probability event of assumed normal probability distribution. The creep model is employed in simulating the creep deformation of a HMX based PBX components subjected to vac-sorb forces in one hour. The results from numerical simulation and theoretical analysis show that the modified time hardening creep model is suitable for short duration creep behavior of PBX.

38. Study on the Structures and Properties of FOF-18 by Quantum Chemistry, Ge Zhong-xue, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Lai Wei-peng, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Lian Peng, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Wang Bo-zhou, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Xue Yong-qiang, [Applied Chemistry of Taiyuan University of Technology, Taiyuan 030024, China], Chinese Journal of Explosives & Propellants. 2007, 30(6):5-8,23.

Abstract: The molecular geometry of FOF-18 was optimized by the B3LYP method with basis set 6-31G.The steady geometric configuration was obtained. The infrared vibrational frequencies and the IR spectrum of the system were obtained on the basis of vibration analysis. The density was estimated theoretically by the Monte-Carlo method, and the enthalpy of formation was estimated by designing reactions which have equal bonds and equal electronic pairs. The detonation velocity, detonation pressure and detonation heat were estimated by the Kamlet formula. The estimated properties were compared with those of CL-20.The results show that the total molecule of FOF-18 was like letter "N" and there were 7 strong absorbing apices. The density, enthalpy of formation, detonation velocity, detonation pressure and detonation heat of FOF-18 are 2.06 g/cm3,501.03 kJ/mol,9411.82 m/s,42440.76 MPa and 6637.46 kJ/kg, respectively. The properties of FOF-18 are similar to that of CL-20.

39. Theoretical Calculation of C-N Bond Dissociation Energies for [60] Polynitrofullerene, Tan Bi-sheng, [College of Material Science and Engineering, Southwest University of Science and Technology, Mianyang Sichuan 621010, China], Peng Ru-fang, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Li Hong-bo, [College of Material Science and Engineering, Southwest University of Science and Technology, Mianyang Sichuan 621010, China], Jin Bo, [College of Material Science and Engineering, Southwest University of Science and Technology, Mianyang Sichuan 621010, China], Chu Shi-jin, [Institute of Chemical Materials, CAEP, Mianyang Sichuan 621900, China], Chinese Journal of Explosives & Propellants. 2007, 30(6):9-12.

Abstract: The C-N bond dissociation energies, averaged C-N bond dissociation energies and average nitryl binding energies of fourteen kinds of [60] polynitrofullerenes were calculated with the PBE density functional theory method. It is found that the C-N bond dissociation energies range from 137.14 to 158.51 kJ/mol, average C-N bond dissociation energies range from 168.56 to 177.78 kJ/mol and average nitryl binding energies range from-40.47 to-50.92 kJ/mol, respectively. It showed that the C-N bond dissociation energies vary little when nitryls increased from two to eight. The 1,2 mode precedes to the 1,4 mode, and the symmetry of [60]polynitrofullerene contributes to C-N bond dissociation energies negligibly.

40. The Mathematical Model of Propellant Actual Combustion Law on the Constant Volume Condition, Lü Bing-feng, Liu You-ping, Dong Feng-yun, Ma Zhong-liang, He Zeng-di, Xiao Zhong-liang, [Department of Chemistry and Environment, North University of China, Taiyuan 030051, China], Chinese Journal of Explosives & Propellants. 2007, 30(6):72-74.

Abstract: The correctional mathematical model of propellant combustion on the constant volume condition is established for studying propellant actual combustion law. The influence of distribution and variety of web thickness, non-synchronous ignition, burning rate coefficient changing, etc. on propellant actual combustion law were analyzed. On the basis of these analyses, the propellant actual combustion process was simulated by the correctional mathematical model including comprehensive factors. The calculated results have better consistency with experimental results, showing that the hypothesis and scheme established by correctional mathematical model is reasonable.

41. Molecular Dynamic Simulation of the Crystallization of HNIW, Chen Hua-xiong, [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China], Chen Shu-sen, [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China], Jin Shao-hua, [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China], Li Li-jie, [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China], Shi Yan-shan, [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China], Xiang Yu-lian, [Institute of Chemical Defence, PLA, Beijing 102205, China], Chinese Journal of Explosives & Propellants. 2007, 30(5):1-4.

Abstract: Through the simulation of the growth of ε-hexanitrohexaazaisowurtzitane(HNIW) crystal and the attachment of additive to certain crystal face, the specified additive by the simulation modifies the morphology of ε-HNIW into a more regular morphology. The morphology of ε-HNIW was simulated with molecular dynamic simulation using the constructed crystal cell.T1,T2 and T3 were selected as the additives to modify the morphologies of ε-HNIW crystal by the aid of the molecular dynamic simulation. In the recrystallization experiments, additives T1,T2 and T3 differently modified the morphologies of ε-HNIW crystal, which were consistent with the results predicted with molecular dynamic simulation. The results show that molecular dynamic simulation is available for the prediction of the influence of additive on the growth of ε-HNIW crystal and with the aid of the simulation, the additive that can modify the crystal into more regular morphology can easily be chosen.

42. Prediction on Densities of Polynitroaromatic Compounds via Boosting Algorithm, Zhang Hai, [Department of Mathematics, Northwest University, Xi’an 710069, China], Wang Yao, [Institute for Information Science and System Sciences, Xi’an Jiaotong University, Xi’an 710049, China], Chen Bing, [Institute for Information Science and System Sciences, Xi’an Jiaotong University, Xi’an 710049, China], Hu Rong-zu, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Gao Hong-xu, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Zhao Feng-qi, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Chinese Journal of Explosives & Propellants. 2007, 30(5):5-7.

Abstract: The densities of polynitroaromatic compounds (PNACs) are predicted by Boosting algorithm. The molecular structure describers (MSD) are used as input feature parameters. The results show a better correlation between the densities and molecular structures of PNACs. Compared with artificial neural network, the Boosting algorithm greatly improves the prediction accuracy with the relative errors of predicted results within 8%.

43. Fractal Numerical Simulation for Turbulent Chemical Reaction, Zhang Jian-wen, [School of Economics and Management], Wang Yan-fei, [School of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China], Chinese Journal of Explosives & Propellants. 2007, 30(3):5-8,15.

Abstract: The fractal model (FM) of turbulent chemical reaction is developed based on the phenomenological concept of vortex cascade and fractal theory. The numerical simulation of the Steckler′s room fire is carried out with the fractal model of turbulent combustion chemical reaction and the eddy-dissipation-concept(EDC) model by CFD software-ANSYS CFX 10.0.The two equations κ-ε turbulent model with buoyancy modification is used and Rosseland radiation model is applied to take radiation into consideration. To validate FM model, comparisons and analysis are made for fire scenarios of Steckler. Comparisons are also made with the numerical simulations from other combustion models including the eddy dissipation model and the eddy break-up model for the same fire experiments. The results show that the temperature and velocity distribution using FM simulation give better results illustrating FM is a promising mathematical model for turbulent chemical reaction.

44. Prediction on Density of Aromatic Polynitro Compounds via the Artificial Neural Networks, Cai Hong-hua, Tian De-yu, Lin Zhen-tian, Liu Jian-hong, Hong Wei-liang, [College of Chemistry and Chemical Engineering, Shenzhen University, Shenzhen Guangdong 518060, China], Chinese Journal of Explosives & Propellants. 2007, 30(3):9-15.

Abstract: The densities of a series of aromatic polynitro compounds are predicted via an artificial neural network (ANN) based on erroneous reversed dissemination method. The results show a better correlation between the densities and molecular structures of aromatic polynitro compounds. Selecting molecular structure describers (MSD) as input characteristics parameters, a better predicted accuracy is obtained. The relative error between the predicted values and literature ones of the densities of aromatic polynitro compounds is within ±10%.

45. Comparison of Different Quantization Methods for Calculating the Structure of β-HMX, Wang Ai-ying, Chen Shu-sen, Li Li-jie, Jin Shao-hua, Kong De-bin, [School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China], Chinese Journal of Explosives & Propellants. 2007, 30(2):21-25.

Abstract: Using Gaussian 98 packages software, the structure of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX) has been optimized at the level of HF/6-31G,DFT-B3LYP/6-31G and MP2/6-31G,respectively.The structure of β-HMX, such as bond length, bond angle, dihedral angle, is analyzed theoretically. Comparison of the experimental and calculated results show that the calculated values of β-HMX at the level of B3LYP/6-31G accord with the experimental one obtained by X-ray diffraction experiment. The effects of B3LYP/3-21G,B3LYP/6-31G,B3LYP/6-31++G,B3LYP/6-311++G and B3LYP/6-31++G** methods on the calculated results of β-HMX are small, showing that the calculated results at the level of B3LYP/6-31G can meet the optimization of β-HMX structure. The atom charges and the energies of frontier molecular orbitals of β-HMX at different levels are also calculated. Results obtained by B3LYP method in which electron correlation effect has been sufficiently considered are very reasonable.

46. Propagation Characteristics of TATB Based Explosive Detonation Wave in Bigplate Test, Li Zhi-peng, [Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang Sichuan 621900, China], Huang Yi-min, [Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang Sichuan 621900, China], Long Xin-ping, [China Academy of Engineering Physics, Mianyang Sichuan 621900, China], Zhang Zhen-yu, [Institute of Applied Physics, National University of Defence Technology, Changsha 410073, China], Li Ze-ren, [Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang Sichuan 621900, China], Chinese Journal of Explosives & Propellants. 2007, 30(2):26-28,32.

Abstract: In order to investigate the propagation characteristics of TATB based explosive detonation wave under the point initiation condition, a double sensitivity VISAR system is used to measure the copper plate velocity in Bigplate test, and a two-dimensional hydrodynamic code DYNA2D is applied to simulate detonation waves in TATB based explosive. The results indicate that the pressure profiles show two dimensional structure and the detonation wave propagation transfers from axial direction to radius direction. The measured free surface velocity of copper plate agree well with calculated values.

47. Theoretical Calculation of the Detonation Parameters of New Furazan (Furoxan) Explosives, Liang Qin-qin, [Department of Chemistry, College of Materials, Southwest University of Science and Technology, Mianyang Sichuan 621010, China], Wang Jun, [Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang Sichuan 621900, China], Huang Yi-gang, [Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang Sichuan 621900, China], Chinese Journal of Explosives & Propellants. 2007, 30(2):59-62.

Abstract: A series of new furazan (furoxan) explosive molecules were designed with 3,4-bis(aminofurazano) furoxan(BAFF) as structural unit. The detonation parameters of this kind of explosive were calculated by BW rule for predicting explosive decomposition products, Rothsteine's method for estimating detonation velocity and Cooper method for estimating C-J pressure. And the calculated detonation parameters were compared with those of HMX and other explosives. The results show that the explosives designed are high-energy density material compounds with high density. Their detonation velocity and detonation pressure are between those of TATB and HMX.As furazan ring in the molecules have aromacity, these explosives molecules are predicted of favorable stability.

48. Three Dimensional Numerical Simulation of Detonation Wave Propagation on Corner-turning of Composition B, He Yang-yang, [The 63956 Army of PLA, Beijing 100093, China], Long Yuan, [Engineering Institute of Engineering Corps, PLAUST, Nanjing 210007, China], Chinese Journal of Explosives & Propellants. 2007, 30(2):63-66.

Abstract: In order to study the propagation characteristics of detonation wave and low pressure flow field in the corner-turning after the detonation of composition B, the numerical simulation program LS-DYNA3D has been used to simulate the detonation wave propagation phenomena of three specific corner-turning(120°, 90°and 45°) charge structures. The spread process of detonation wave through corner-turning is observed, changes of detonation velocity when wave front overpass the corner-turning are discussed. The results show that when the detonation wave spread at the corner-turning, an attenuation-growth process caused by the changes in the diffuse acreage is formed. The greater the corner-turning degree of charge, the more stable when detonation wave passed. With the reduction of the corner-turning degree, the wave-front pressure, detonation velocity and ability of detonation of corner-turning all gradually decrease.

49. Numerical Simulation on the Kinetic Energy Increase of Aimed Warhead, Liang Zheng-feng, Yuan Bao-hui, Sun Xing-yun, Liu Hui-ling, Liu Han-hui, Wang Juan-juan, [Xi’an Modern Chemistry Research Institute, Xi’an 710065, China], Chinese Journal of Explosives & Propellants. 2005, 28(2):52-55,67.

Abstract: The course of fragments droving by explosives in aimed warhead controlled by detonating meshwork and ordinary fragmentation warhead was studied by means of numerical simulation, and dynamic picture of this course and some interrelated data were obtained with the help of the data processing of numerical simulation results, the velocity and density distribution of fragments about aimed warhead controlled by detonating meshwork and the increases of velocity, consistency and kinetic energy of fragments about aimed warhead controlled by detonating meshwork relative to ordinary fragmentation warhead were obtained.

50. Theoretical Study on C-NO_2 Bond Effected by Intramolecular Amidos, Zhang Chao-yang, Shu Yuan-jie, Dong Hai-shan, Huang Yi-gang, [Institute of Chemical Material, China Academy of Engineering Physics. Mianyang 621900, China], Chinese Journal of Explosives & Propellants. 2005, 28(1): 54-57.

Abstract: C-NO_2 bonds effected by intramolecular amidos of variable positions and quantity were studied systematically at B3LYP/6-31G~(**) level. The results indicated that: In amino and nitro substitutes of alkanes, effects on C-NO_2 bond were inductive effects and spatial effects occurred by amido and nitryl, and changed into feebleness as they separated more than 2 carbon atoms away. In amino and nitro substitutes of ethene, amidos on No.1 position weakened C-NO_2bond and No.2 strengthened it with a result: the more amidos, the shorter C-NO_2 bond, the more electro-negativities on carbon atom of C-NO_2 bond, the longer C=C bond, the more τ. That is, it became more obvious that there were function of affording electrons in amidos and conjugated effect in entire molecule. In amino and nitro substitutes of 1,3-butadiend, effects on C-NO_2 bond occurred by amidos were kin to orientation effects on benzene ring when H-bonds were not formed by H atoms in amidos and O atoms in nitryls; the effects mentioned above would be weakened when H-bonds formed (the more H-bonds, the more weakened), at same time, C-NO_2 bond would be weakened.

51. Analysis and Assessment on Theoretical Calculation Methods for the Velocity of Explosive-Driven Flyer Plate, Han Xiu-feng, Yan Nan, Cai Rui-jiao, [Disasters, Beijing Institute of Technology, Beijing 100081, China], Chinese Journal of Explosives & Propellants. 2005, 28(1):63-66.

Abstract: Six methods to calculate the velocity of explosive-driven flyer plate are introduced and analyzed from literature investigation. The application case of each calculation method is pointed out. The Gurney formulas and several improved formulas for solving some problems existing in the Gurney formulas application are discussed, including effective charge quantity, different air gap distance, different m_c/m_m ratio, multilayer charge contribution, calculation from detonation velocity, and calculation from explosive characteristic number etc. These methods can supply different formulas for various application cases.

52. The Conjugate Detonation Model and its Numerical Solution, Hu Shao-ming, [Xi’an Modern Chemistry Research Institute, Xi’an710065, China], Chinese Journal of Explosives & Propellants. 2004, 27(4): 1-5, 41.

Abstract: In CJ and ZND models, the entropy of detonation products at CJ plane is the minimum among all of possible final states and the system will never attain thermodynamic equilibrium, which does not coincide with the basic principles of thermodynamics. In order to get rid of these shortcomings, a new detonation model, named as conjugate detonation model, has been established, in which thermodynamic equilibrium state is taken as the final state of detonation process. In conjugate detonation model, chemical reaction is initiated by the shock wave front, and the released energy makes the particles of explosion products move in different directions. Every pair of two particles, one moves forward and the other backward, is named as a conjugate pair. Correlating detonation wave propagation with the conjugate pairs appearing in micro-explosion and annihilating in expansion, the conjugate detonation model is established. The conjugate detonation model is derived from conservation and thermodynamic laws without any additional conditions as the CJ assumption. The equations group of conjugate detonation model is close and has unique solution. For ideal gases, the detonation parameters calculated by this model are near to those calculated by CJ-ZND model.