温度对HNS晶体和HNS溶液临界爆温的影响  

Research on the influence of temperature to critical explosion temperature of HNS crystal and HNS/DMF solution

作　　者：李婷[1] 曹雄[1] 

机构地区：[1]中北大学化工与环境学院,山西太原030051

出　　处：《山西化工》2016年第1期1-4,23,共5页Shanxi Chemical Industry

基　　金：山西省自然科学基金资助(批准号:2010011016)

摘　　要：为对比温度对六硝基芪(HNS)在晶体和溶液状态下不同的影响,采用自行设计的绝热加热装置测试了HNS晶体和HNS溶液的临界爆炸温度。为深入研究溶剂二甲基甲酰胺(DMF)与HNS相互作用的本质,通过构建HNS/DMF共混体系,用分子动力学(MD)方法对不同温度下的HNS/DMF和HNS晶体模型进行模拟计算。实验结果表明,相同质量的HNS晶体临界爆温比HNS/DMF溶液的临界爆炸温度低。模拟结果表明,HNS在晶体和溶液状态下,最大引发键(C—N)键长均随温度的增加而增大,且在相同温度下HNS晶体中的最大引发键比溶液状态下长;相同温度下晶体状态下的内聚能比溶液状态下的内聚能高;HNS/DMF的结合能随温度的升高先下降而后升高。In order to compare the effect of temperature on hexanitrostilbene（HNS）in crystal and solution,critical explosion temperature of HNS crystal and HNS solutions have been tested by self designed adiabatic heating apparatus.For further research of the interaction between N,N-dimethylformamide（DMF）and HNS,HNS/DMF model is constructed.At the same time,molecular dynamics（MD）method has been used to simulate the HNS crystal and HNS/DMF model at different temperature.The experimental results suggest that under the same quality,the critical explosion temperature of HNS crystal is lower than HNS solution;MD simulation results show that the maximum bond length（Lmax）of C-N trigger bond of HNS gets longer with the increase of temperature,and the maximum bond length（Lmax）of C-N trigger bond of HNS in crystal is longer than in solution at same temperature.Binding energies of DMF and HNS first decrease and then increase with the increase of temperature.

关 键 词：临界爆炸温度 六硝基芪 分子动力学模拟 最大引发键 

分 类 号：X932[环境科学与工程—安全科学]