高致密球形黑索今晶体结构对高聚物粘结炸药安全性能的影响

为探索炸药晶体结构对其安全性能的影响，通过分子动力学模拟和实验相结合的方法开展高致密球形黑索今（RDX）晶体结构对高聚物粘结炸药（PBX）安全性能影响的研究。采用X射线 单晶衍射测试高致密球形RDX的晶体结构，并根据晶体结构数据，通过分子动力学模拟方法对比高致密球形RDX和普通RDX基PBX的安全性能。为验证分子动力学模拟结果的准确性，制备以高致密球形RDX和普通RDX为基的浇注PBX，采用直接起爆法和卡片式隔板法测试浇注PBX的雷管感度和冲击波感度。分子动力学模拟与实验结果表明：高致密球形RDX是内部缺陷少、形状趋于球形的单晶体，晶胞密度较普通RDX提高2.6%；高致密球形RDX基PBX比普通RDX基PBX的结合能提高289.30 kJ/mol，内聚能密度提高0.022 kJ/cm³、引发键最大键长减小0.02 ，高致密球形RDX基PBX的安全性能更好；在配方比例相同条件下，高致密球形RDX基浇注PBX的雷管感度和冲击波感度比普通RDX基PBX确实有所降低，与分子动力学模拟结果相符，验证了模拟计算的准确性。

Effect of Crystal Structure of High Density Spherical RDX on Safety Performance of PBX

The effect of crystal structure of high density spherical RDX on the safety of PBX was studied by molecular dynamics simulation and experiment. The crystal structure of high density spherical RDX was measured by X-ray single crystal diffraction. Then based on the crystal structure data, the safety performances of high density spherical RDX-based PBX and ordinary RDX-based PBX were compared by molecular dynamics simulation. To verify the accuracy of molecular dynamics simulation results, the casting PBX explosives based on high density spherical RDX and ordinary RDX were prepared. The detonator sensitivity and shock wave sensitivity of the casting PBX were tested by using direct detonation method and card separator method. Molecular dynamics simulated and experimental results show that the high density spherical RDX is a monocrystal with few internal defects and spherical shape, and its cell density is 2.6% higher than that of ordinary RDX. The binding energy of high density spherical RDX-based PBX is 289.30 kJ·mol^-1 higher than that of ordinary RDX-based PBX, the cohesive energy density is increased by 0.022 kJ·cm^-3, and the maximum bond length of the induced bond is reduced by 0.02 , indicating that it has lower sensitivity. For the same formula, the detonator sensitivity and shock wave sensitivity of the high density spherical RDX-based PBX are lower than those of the ordinary RDX-based PBX, which is consistent with the results of molecular dynamics simulation. The simulated results were verified to be accurate.Key