Simulative Calculation of Mechanical Property, Binding Energy and Detonation Property of TATB/Fluorine-polymer PBX

Molecular dynamics （MD） method was used to simulate 1,3,5-triamino-2,4,6-trinitrobenzene （TATB） coated with fluorine containing polymers. The mechanical properties and binding energies of PBXs were obtained. It was found that when the number of chain monomers of fluorine containing polymers was the same, the elasticity of TATB/F2314 was increased more greatly than others and the binding energy of TATB/F2311 was the largest among four PBXs. Detonation heat and velocity of such four PBXs were calculated according to theoretical and empirical formulas. The results show that the order of detonation heat is TATB〉TATB/PVDF〉TATB/F2311〉TATB/ F2314 〉 TATB/PCTFE while the order of detonation velocity is TATB/PVDF 〈 TATB/F2311 〈 TATB/F2314 〈 TATB/PCTFE 〈TATB.

Study on the prediction and inverse prediction of detonation properties based on deep learning

The accurate and efficient prediction of explosive detonation properties has important engineering significance for weapon design.Traditional methods for predicting detonation performance include empirical formulas,equations of state,and quantum chemical calculation methods.In recent years,with the development of computer performance and deep learning methods,researchers have begun to apply deep learning methods to the prediction of explosive detonation performance.The deep learning method has the advantage of simple and rapid prediction of explosive detonation properties.However,some problems remain in the study of detonation properties based on deep learning.For example,there are few studies on the prediction of mixed explosives,on the prediction of the parameters of the equation of state of explosives,and on the application of explosive properties to predict the formulation of explosives.Based on an artificial neural network model and a one-dimensional convolutional neural network model,three improved deep learning models were established in this work with the aim of solving these problems.The training data for these models,called the detonation parameters prediction model,JWL equation of state(EOS)prediction model,and inverse prediction model,was obtained through the KHT thermochemical code.After training,the model was tested for overfitting using the validation-set test.Through the model-accuracy test,the prediction accuracy of the model for real explosive formulations was tested by comparing the predicted value with the reference value.The results show that the model errors were within 10%and 3%for the prediction of detonation pressure and detonation velocity,respectively.The accuracy refers to the prediction of tested explosive formulations which consist of TNT,RDX and HMX.For the prediction of the equation of state for explosives,the correlation coefficient between the prediction and the reference curves was above 0.99.For the prediction of the inverse prediction model,the prediction error of the explosive equation was within 9%.This indicates that the models have utility in engineering.

Theoretical Studies on the Structure and Detonation Properties of a Furazanbased Energetic Macrocycle Compound

Based on the full optimized molecular geometric structure at 6-311＋＋G＊＊ level,the density（ρ）,detonation velocity（D）,and detonation pressure（P） for a new furazan-based energetic macrocycle compound,hexakis[1,2,5]oxadi-azole[3,4-c：3＇,4＇-e;3＇＇,4＇＇-g：3＇＇＇,4＇＇＇-k：3＇＇＇＇,4＇＇＇＇-m：3＇＇＇＇＇,4＇＇＇＇＇-o][1,2,9,10]-tetraazacyclohexadecine,were investigated to verify its capacity as high energy density material（HEDM）. The infrared spectrum was also predicted. The heat of formation（HOF） was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies（BDEs） was done and the pyrolysis mechanism of the compound was studied. The result shows that the N3–O1 bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.

Computational studies on the structure and detonation properties of nitro-substituted triazole-furazan derivatives

Some nitro-substituted triazole-furazan derivatives are considered as potential candidates for high energy density compounds through quantum chemical treatment. Their geometric and electronic structures,band gap,thermodynamic properties and detonation properties were studied using the density functional theory at the B3 LYP /6- 311 ＋ G＊＊level. The calculated energy of explosion,density,and detonation properties of model compounds were comparable to 1,3,5-trinitro-1,3,5-triazinane（ RDX） and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane（ HMX）. The heats of formation and bond dissociation energy were also analysed to understand the nature of thermal stabilities and the trigger bond in the pyrolysis process.

Theoretical Investigations on the Structure,Density,Thermodynamic and Performance Properties of Bis(2,2-dinitropropyl) formal

Density functional method was used to investigate the IR spectrum, heat of forma- tion and thermal stability of a new energetic material bis（2,2-dinitropropyl） formal （BDNPF）. The detonation velocity and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and heat of formation. The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the C（I ）-N（I ） bond is predicted to be the trigger bond during pyrolysis. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with the lattice parameters to be Z = 2, a = 11.5254, b = 6.2168, c = 9.5000 A andp= 1.66 g/cm3.