MD模拟温度对TATB和TATB/F_(2311) PBX力学性能的影响

Temperature Effect on Mechanical Properties of TATB and TATB/F_(2311) PBX by Molecular Dynamics Simulation

为探讨高聚物粘结炸药(polymer-bonded explosive,PBX)的力学性能和结合能随温度变化的规律,该文用分子动力学(MD)方法和compass力场,在NPT系综下对钝感炸药TATB(1,3,5-三氨基-2,4,6-三硝基苯)及其与氟橡胶F2311所构成的PBX,进行不同温度下的周期性模拟。结果表明:与TATB单体炸药相比,PBX的力学性能显著改善,拉伸模量、体积模量和剪切模量均有所下降;随温度升高,PBX的刚性减小,弹性增强;结合能随温度升高呈先降后升再降的复杂变化趋势。

In order to explore temperature effect on mechanical properties and binding energy of polymer-bonded explosive （PBX）, a molecular dynamics method and compass force field are adopted to periodically simulate high insensitive explosive TATB （1,3,5-triamino-2,4,6-trinitrobenzene） crystal and TATB/F2311 consisted of TATB and fluorine rubber （ F2311 ） at different temperatures. The results show that ： compared with those of the pure TATB, the mechanical properties of PBX are effectively improved, and its tensile modulus, bulk modulus and shear modulus are reduced evidently. With the increase of temperature, the rigidity of PBX reduces, the elasticity enhances, and the binding energies between TATB and F2311 tend to change complicatedly.