TATB和TATB／F_(2311)力学性能的MD模拟

Molecular Dynamics Simulation of the Mechanical Properties of TATB and TATB/F_(2311)

用分子动力学(MD)方法,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)所构成的高聚物粘结炸药(PBX),在COMPASS力场中进行周期性模拟计算,求得其弹性系数、模量和泊松比,发现在TATB中添加少量氟橡胶(F2311)能有效改善其力学性能。

The mechanical properties of TATB （ 1,3,5 -triamino-2,4,6-trinitrobenzene） crystal anti TATB/F2311 , which consists of the famous high insensitive explosive TATB crystal and fluorine rubber （F2311）, have been simulated by molecular dynamics （MD）. Elastic coefficients and some effective isotropie elastic constants, such as tensile module, bulk module, shear module and the Poisson＇s ratio were determined at room temperature and pressure. Results show that the me chanical properties of TATB can be effectively improved by the addition of a little amount of fluorine rubber （F2311）.