ANPZO/HMX共晶分子间相互作用及感度的理论研究
基金项目:
国家自然科学基金项目资助（NSFC21875061)
Theoretical Study of Intermolecular Interactions of ANPZO/HMX Cocrystal and Their Sensitivities
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摘要:为研究2,6-二氨基-3,5-二硝基吡嗪-1-氧（ANPZO、LLM-105）和1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷（HMX）分子间相互作用，对ANPZO/HMX共晶进行了结构优化及频率计算，得到了4种稳定构型，并对其结构进行了研究；探讨了ANPZO/HMX共晶构型的分子间相互作用类型及强弱，以及HMX与ANPZO发生分子间相互作用后对HMX感度的影响。结果表明：ANPZO/HMX共晶分子间相互作用形式主要为O···H，ANPZO上-NH2的供电子效应使HMX引发键处电子密度更富集；ANPZO/HMX分子间相互作用为闭壳层非共价相互作用，主要为弱氢键和范德华作用，实质是色散吸引作用和静电作用为主导；共晶的分子表面正负静电势区域面积之比与硝基电荷量呈现下降的趋势，说明HMX得到了有效的降感。
Abstract:The barium 5-nitriminotetrazolate dihydrate (Ba(NAT)(H2O)2) was synthesized using 5-nitriminotetrazolate and barium hydroxide as raw material, then the primary explosive barium 5-nitriminotetrazolate (Ba(NAT)) was obtained by dehydrating the two molecular waters of Ba(NAT)(H2O)2 under high temperature. The structure and thermal decomposition property were characterized and analyzed, and the sensitivity properties, 5s explosion point, specific volume, explosion heat and initiation performance of Ba(NAT) were tested. Compared with common primary explosives, BA(NAT) has better thermal stability, it is insensitive to impact, friction, flame and static electricity, and can detonate the high temperature resistant explosive HNS, which show it can be used as high temperature resistant primary explosive in aviation, aerospace, oilfield exploitation and other fields.
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