ABSTRACT To improve the mechanical property of 2, 4-dinitroanisole (DNAN)/1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) melt-cast explosives, the effects of additives, N-methyl-4-nitroaniline(MNA), polyethylene glycol sorbitanmonostearate-60 (Tween60), and cellulose acetate butyrate (CAB) on the binding energy and mechanical properties were simulated by molecular dynamics. Moreover, to verify the accuracy of the simulation results, the influence of additives on the adhesion work, which was calculated by Young’s equation, was investigated. The simulation results were also verified by Brazilian experiments and scanning electron microscopy (SEM) from macroscopic and microscopic scales, respectively. The results indicate that the binding energy and mechanical properties can be effectively improved by blending with a small amount of additives and CAB is regarded to best improve the mechanical properties of the DNAN/HMX melt-cast explosives. The experimental adhesion works agree well with the simulated outcome. A meaningful finding is that there exists correlation between interface binding energy and the tensile strength, fracture mode of DNAN/HMX melt-cast explosive, the larger binding energy is, the better adhesion of HMX particle to DNAN matrix and the higher tensile strength of the charge is, and the fracture mode of the grain changed from transgranular/intergranular mixed fracture to the pure transgranular fracture.

中文翻译：

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添加剂对DNAN/HMX熔铸炸药界面结合强度的影响

摘要 为了提高 2, 4-二硝基苯甲醚 (DNAN)/1,3,5,7-四硝基-1,3,5,7-四氮杂 (HMX) 熔铸炸药的力学性能，添加剂的影响，N-通过分子动力学模拟了甲基-4-硝基苯胺(MNA)、聚乙二醇脱水山梨糖醇单硬脂酸酯-60(Tween60)和醋酸丁酸纤维素(CAB)对结合能和机械性能的影响。此外，为了验证模拟结果的准确性，研究了添加剂对通过杨氏方程计算的粘附功的影响。巴西实验和扫描电子显微镜 (SEM) 分别从宏观和微观尺度验证了模拟结果。结果表明，掺入少量添加剂可以有效提高结合能和力学性能，CAB被认为是提高DNAN/HMX熔铸炸药力学性能的最佳方法。实验粘附工作与模拟结果非常吻合。一个有意义的发现是界面结合能与DNAN/HMX熔铸炸药的抗拉强度、断裂方式之间存在相关性，结合能越大，HMX颗粒对DNAN基体的附着力越好，抗拉强度越高。晶粒的断裂方式由穿晶/晶间混合断裂转变为纯穿晶断裂。实验粘附工作与模拟结果非常吻合。一个有意义的发现是界面结合能与DNAN/HMX熔铸炸药的抗拉强度、断裂方式之间存在相关性，结合能越大，HMX颗粒对DNAN基体的附着力越好，抗拉强度越高。晶粒的断裂方式由穿晶/晶间混合断裂转变为纯穿晶断裂。实验粘附工作与模拟结果非常吻合。一个有意义的发现是界面结合能与DNAN/HMX熔铸炸药的抗拉强度、断裂方式之间存在相关性，结合能越大，HMX颗粒对DNAN基体的附着力越好，抗拉强度越高。晶粒的断裂方式由穿晶/晶间混合断裂转变为纯穿晶断裂。