摘要
为探明不敏感单质炸药受外界摩擦刺激的响应程度,选用TATB、LLM-105、NTO、FOX-7、HNS和NQ六种不敏感C-硝基单质炸药为研究对象,分别借助M062X/6-311++G(2df,2p)和MP2/6-311++G(2d,p)方法进行了结构优化和约化密度梯度(RDG)计算,从电子结构上对其分子间相互作用强度进行了预测。结果表明,不敏感单质炸药存在分子间氢键和范德华相互作用,这是其不敏感的因素之一。对于TATB、LLM-105、FOX-7和NTO,其sign(λ_(2))ρ分别处于-0.05^-0.04 a.u.、-0.03^-0.025 a.u.、-0.035^-0.03 a.u.和-0.03^-0.025 a.u.之间,显示了较强的分子间氢键相互作用和较低的感度。而且,分子间氢键作用力越强,位阻效应越弱,相对应炸药的摩擦感度越低。可以预测:强的分子间作用抵抗了分子在摩擦作用下的滑移,减少了热点的产生,导致了较低的摩擦感度。在此基础上,利用可以测定加载力大小的新型摩擦感度仪对6种样品进行了摩擦感度测试,得到用力表征摩擦感度的测试值。尽管同一种炸药的50%发火点与1/10发火点的摩擦感度在数值上不相同,但相对应的6种炸药摩擦感度加载力值从大到小的顺序是一致的,即TATB、LLM-105、NTO、HNS、FOX-7、NQ,试验结果和理论预测吻合。
The given paper is inclined to make an exploration of the response of the insensitive single explosives stimulated by the external friction.For the said purpose,we have chosen 6 types of the insensitive single explosives from the C-NO2 groups,i.e.,the TATB,the LLM-105,the NTO,the FOX-7,the HNS and NQ.Before the testing,we had managed to measure and calculate the structural optimization and reduced the density gradient(RDG)at the theoretical levels of the sampling M062 X/6-311++G(2 df,2 p)and MP2/6-311++G(2 d,p),specifically and respectively.At the same time,we have also tested and assessed the strengths of the intermolecular interaction from the electronic structures.The results of the above preparation show that there exist indeed obvious intermolecular hydrogen bonds and van der Waals interactions in the insensitive single explosives,which can indeed make their own contributions to the insensitivity and stability of the explosives.For example,the significant sign(λ2)ρvalues in the ranges of-0.05--0.04 a.u.,-0.03--0.025 a.u.,-0.035--0.03 a.u.and-0.03--0.025 a.u for TATB,LLM-105,FOX-7 and NTO,respectively,which tend to reveal the strong intermolecular interaction and low sensitivity.Furthermore,it can also be found that,the stronger the intermolecular hydrogen bond interactions in the explosives,that is,the weaker the steric effect is,the lower the friction sensitivity the corresponding explosives would be potential with.And,so,it can be predicted and resolved that the strong intermolecular interactions of the said explosives may tend to resist the sliding of the molecules in case there exists friction over there so as to get rid of the"hot spots"generation and consequently lead to the sensitivity of the low friction.Based on the above theoretical results we have worked out,it would be possible for us to manage to prepare and work out a novelty type of friction sensitivity apparatus to measure the different loading forces to test out or identify the fricative sensitivity of the above said 6 samples,so as to gai
作者
常双君
徐俊杰
陈三丽
罗向成
张振钢
白俊
CHANG Shuang-jun;XU Jun-jie;GHEN San-li;LUO Xiang-cheng;ZHANG Zhen-gang;BAI Jun(School of Environment and Safety Engineering,North University of China,Taiyuan 030051,China;Computer Department,Taiyuan Normal University,Taiyuan 030619,China)
出处
《安全与环境学报》
CAS
CSCD
北大核心
2020年第6期2218-2222,共5页
Journal of Safety and Environment
关键词
安全工程
不敏感炸药
摩擦感度
RDG
分子间作用力
safety engineering
insensitive explosive
friction sensitivity
RDG
intermolecular forces
