2-苯基-4-(6-氯色酮-3-亚甲基)吖内酯的晶体结构

在无水乙酸钠存在下,6-氯-3-甲酰基色酮与马尿酸反应,生成缩合产物2-苯基-4-(6-氯色酮-3-亚甲基)吖内酯,该化合物的结构经IR,1H NMR,13C NMR,MS及元素分析确证,其单晶结构分析表明:该晶体属于单斜晶系,P21/c空间群,所得晶胞参数为:a=15.252(3)(A),b=6.879(1)(A).c=14.625(3)(A),β=95.85(3)°,Z=4,Dc=1.535 g/cm3,μ=0.276 mm-1,F(000)=724,R1=0.107 3,wR2=0.122 1.     

基于向量夹角余弦的加权调和平均组合预测模型的有效性

加权调和平均组合预测为一种非线性的组合预测方法.提出了基于向量夹角余弦的加权调和平均组合预测模型,针对该模型定义了优性组合预测、预测方法优超和组合预测冗余度等新的概念;探讨了非劣性组合预测和优性组合预测存在的充分条件;给出了一个冗余预测方法出现的判定定理.     

基于Theil不等系数的加权几何平均组合预测模型的性质

加权几何平均组合预测为一种非线性的组合预测方法。本文提出了基于Theil不等系数的加权几何平均的组合预测模型,针对该模型定义了优性组合预测、预测方法优超和组合预测冗余度等新的概念;探讨了非劣性组合预测和优性组合预测存在的充分条件;给出了一个冗余预测方法出现的判定定理。     

氢催化的二硝酰胺铵热分解的从头算分子动力学研究

Thermal decomposition of a famous high oxidizer ammonium dinitramide (ADN) under high temperatures (2000 and 3000 K) was studied by using the ab initio molecular dynamics method.Two different temperature-dependent initial decomposition mechanisms were observed in the unimolecular decomposition of ADN,which were the intramolecular hydrogen transfer and N-NO₂ cleavage in N (NO₂)^-.They were competitive at 2000 K,whereas the former one was predominant at 3000 K.As for the multimolecular decomposition of ADN,four different initial decomposition reactions that were also temperature-dependent were observed.Apart from the aforementioned mechanisms,another two new reactions were the intermolecular hydrogen transfer and direct N-H cleavage in NH₄⁺.At the temperature of 2000 K,the N-NO₂ cleavage competed with the rest three hydrogen-related decomposition reactions,while the direct N-H cleavage in NH₄⁺ was predominant at 3000 K.After the initial decomposition,it was found that the temperature increase could facilitate the decomposition of ADN,and would not change the key decomposition events.ADN decomposed into small molecules by hydrogen-promoted simple,fast and direct chemical bonds cleavage without forming any large intermediates that may impede the decomposition.The main decomposition products at 2000 and 3000 K were the same,which were NH₃,NO₂,NO,N₂O,N₂,H₂O,and HNO₂.     

六氟丙烷洁净气体灭火剂热分解性能研究

利用气相色谱(GC)、气相色谱-质谱(GC-MS)和傅里叶变换红外光谱(FTIR)研究了六氟丙烷洁净气体灭火剂在管式反应器中500～750 ℃时的热分解性能。经测试发现热分解气体中含有氟化氢,GC-MS分析发现含有五氟丙烯,说明六氟丙烷高温热分解时主要是脱去氟化氢、生成五氟丙烯的过程。GC和FTIR结果表明,反应温度对六氟丙烷的热分解有明显影响,600 ℃时开始发生微弱分解,750 ℃时发生强烈分解。FTIR可作为在线研究含氟气体灭火剂灭火机理的新方法。