基于TKX-50的PBXs含能材料力学性能计算模拟  

Computational simulation of mechanical properties of PBXs energetic materials based on TKX-50

作　　者：杨犁[1] 余庚泽 余晨 孙炜[1] YANG Li;YU Gengze;YU Chen;SUN Wei(Key Laboratory of Green Chemical Process of Ministry of Education,Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province,School of Chemical Engineering and Pharmacy,Wuhan Institute of Technology,Wuhan 430205,China)

机构地区：[1]武汉工程大学绿色化工过程教育部重点实验室和湖北省新型反应器与绿色化学工艺重点实验室,化工与制药学院,湖北武汉430205

出　　处：《实验技术与管理》2021年第3期61-68,共8页Experimental Technology and Management

基　　金：国家自然科学基金(21406172);湖北省自然科学基金(2016CFB388)。

摘　　要：在含能材料中添加高分子粘结剂来制备高聚物粘结炸药(PBXs)是改善其力学性能的一种重要手段。含能材料1,1’-二羟基-5,5’-联四唑二羟胺盐(TKX-50)具有高储能、高爆速、低灵敏度和低毒性等特点。将TKX-50分别与HMX和RDX混合得到TKX-50/HMX混合体系和TKX-50/RDX混合体系。该文利用分子动力学(MD)模拟分别计算在TKX-50、TKX-50/HMX混合体系和TKX-50/RDX混合体系中添加聚双(叠氮基甲基)氧杂环丁烷(poly-BAMO)和聚双(氟甲基)氧杂环丁烷(poly-BFMO)形成的PBXs的力学性能。基于弹性力学原理计算的结果表明,TKX-50/高聚物PBXs的杨氏模量E、剪切模量G、体积模量K较纯的TKX-50晶体模量均有下降。且模量随所加入poly-BAMO和poly-BFMO的质量分数增加而降低越多,其中poly-BFMO对PBXs弹性和塑性的提高比poly-BAMO更显著。TKX-50/HMX混合体系的PBXs与TKX-50/RDX混合体系的PBXs的K/G值分别相比TKX-50/HMX混合体系与TKX-50/RDX混合体系下降。在TKX-50/RDX混合体系中添加poly-BAMO或者poly-BFMO形成的PBXs相比TKX-50/RDX混合体系硬度增大,弹性下降。The addition of polymer binders to energetic materials is an important means to improve the mechanical properties of polymer bonded explosives(PBXs). The energetic material dihydroxyammonium 5,5’-bistetrazole-1,1’-diol salt(TKX-50) has high energy storage, high detonation rate, low sensitivity and low toxicity. TKX-50 is mixed with HMX and RDX respectively to obtain TKX-50/HMX mixture system and TKX-50/RDX mixture system. Molecular simulation is applied to investigate the mechanical properties of PBXs which are made from the TKX-50, TKX-50/HMX and TKX-50/RDX based PBXs with two kinds of polymer binders, such as poly 3,3-bisazidomethyl-oxetane(poly-BAMO) and poly 3,3-bisfluoromethyl-oxetane(poly-BFMO) individually. The results based on the principle of elasticity show that the Young’s modulus(E), shear modulus(G) and bulk modulus(K) of TKX-50/polymer PBXs are decreased compared with the pure TKX-50 crystal modulus. The modulus decreases along with the poly-BAMO and poly-BFMO increases in mass fraction, and the improvement of poly-BFMO on the elasticity and plasticity of PBXs is more significant than that of poly-BAMO. The K/G values of PBXs based on TKX-50/HMX hybrid system and PBXs based on TKX-50/RDX hybrid system are lower than the K/G values of TKX-50/HMX hybrid system and TKX-50/RDX hybrid system, respectively. PBXs formed by adding poly-BAMO or poly-BFMO to TKX-50/RDX mixture system have higher hardness and lower elasticity compared with the TKX-50/RDX mixture system.

关 键 词：TKX-50 高聚物粘结炸药 分子动力学模拟 力学性能 

分 类 号：O631[理学—高分子化学] O641[理学—化学]