一种新的炸药感度判据:键!非键耦合分子刚柔度  

A New Sensitivity Criterion of Explosives: Bonding & Nonbonding Coupling Related Molecular Rigidity and Flexibility

作　　者：谭碧生[1] 黄明[1] 李金山[1] 龙新平[1,2] 

机构地区：[1]中国工程物理研究院化工材料研究所,四川绵阳621999 [2]中国工程物理研究院,四川绵阳621999

出　　处：《含能材料》2016年第1期10-18,共9页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金资助(11372289)

摘　　要：评述了4种炸药感度判据,包括最易跃迁法(最小能隙)、最小键级、最弱键离解能、X—NO2(XC,N or O)中硝基的Mulliken电荷。首次提出了基于炸药分子整体稳定性的名为"键&非键耦合分子刚柔度"的新的感度判据。比较了11种典型炸药[1,3,5-三硝基苯(TNB)、2,4,6-三硝基甲苯(TNT)、1,3,3-三硝基氮杂环丁烷(TNAZ)、1,3,5-三硝基-1,3,5-三氮杂环己烷(RDX)、1,3,5-三硝基-2-氧-1,3,5-三氮杂环己烷(K6)、2,4,6,8,10,12-六硝基-2,4,6,8,10,12-六氮杂异伍兹烷(CL-20)、2-苦基-1,2,3-三唑(P CTA)、4-硝基-2-苦基-1,2,3-三唑(NPCTA)、2,6-二氨基-3,5-二硝基吡啶-1-氧化物(LLM-105)、4,6-二硝基苯并氧化呋咱(DNBF)、5,7-二氨基-4,6-二硝基苯并氧化呋咱(DADNBF)]的撞击感度与判据之间的相关性。结果表明,在这5种感度判据中,"键!非键耦合分子刚柔度"评价方法的相关性最高。判据组合能提高预测感度的能力。张力能是炸药分子中键!非键耦合能的一种形式,它不仅能够用于衡量炸药的感度,尤其是不含硝基炸药的感度,同时还能用来量度炸药的储能水平,这对新型炸药的设计和评价具有重要意义。Four sensitivity criteria of explosives, including the most likely transition method （the minimum energy gaps）, the minimum bond orders, the weakest bond dissociation energies, Mulliken charges of nitro groups of X-NO2（X = C, N or O） , were reviewed. A new sensitivity criterion, named as ＂bonding ＆ nonbonding coupling related molecular rigidity and flexibility＂ based on the global stability of an explosive, was proposed for the first time. The correlations between the impact sensitivities and the cri- teria of 11 typical explosives： 1,3,5-trinitrobenzene（TNB）, 2,4,6-trinitrotoluene（TNT）, 1 ,3,3-trinitroazetidine（TNAZ）, 1 ,3,5- trinitro-1 ,3,5-triazacyclohexane（ RDX）, 1 ,3,5-trinitro -2-oxo-1 , 3,5-triazacyclohexane （ K6 ）, 2,4,6,8,10,12-hexanitro-2,4,6, 8, 10 ,12 -hexaazaisowurtzitane （ CL-20 ） , 2 -picryl-1 ,2,3 -triazole （ PCTA）, 4 -nitro-22 -picryl-1 , 2,3 -triazole （ NPCTA ）, （ 2,6-diami- no-3,5-dinitropyrazine-1 -oxide（ LLM-105 ） , 4,6-dinitrobenzofuroxan （DNBF） and 5,7-diamino-4,6-dinitrobenzofuoxan （ DADN- BF） were compared. Results show that in the five kinds of sensitivity criteria, the correlation of the ＂bonding ＆ nonbonding coupling related molecular rigidity and flexibility＂ evaluation method is the highest. The combination of these criteria can improve the ability to predict sensitivity. Strain energy is a form of the bonding ＆ nonbonding coupling energy in explosive molecules, which not only can be used to measure the sensitivity of explosives, especially for the explosives without nitro group, at the same time also can be used to meaure the energy-stored level of an explosive and has important significance for the designs and evaluations of new explosives.

关 键 词：分子刚柔度 张力能 遗传函数近似 炸药感度判据 

分 类 号：TQ560.1[化学工程—炸药化工]