【作者】 李婷； 孟子晖； 王伯周； 王康； 葛忠学； 覃光明； 李华；

【Author】 Li,Ting~a Meng,Zihui~b Wang,Bozhou~c Wang,Kang~d Ge,Zhongxue~c Tan, Guangmlng~(c*) Li,Hua~(a*) (a Institute of chemical and material science,Northwest University,Xi’an,710069) (b School of Chemical Engineering and the Environment,Beijing Institute of Technology,Beijing,1000811) (c Xi’an Modern Chemistry Research Institute,Xi’an,710069) (d School of Science,Chang’an University,Xi’an,710064) (Institute of chemical and material science,Northwest University,Xi’an,710069,)

【机构】 西北大学化学与材料科学学院； 北京理工大学化工与环境学院； 西安近代化学研究所； 长安大学理学院；

【摘要】 RDX作为一种高能添加剂可大幅改善发射药和推进剂的能量特性,六氢化均三嗪是目前受到广泛关注的新的RDX的母体。本文通过在线红外光谱技术监测了浓硫酸催化下乙腈和三聚甲醛合成1,3,5-三乙酰基六均三嗪(TRAT)的成环反应过程,用主成分分析(PCA)、渐进因子分析(EFA)和多元曲线分辨-交替最小二乘法(MCR-ALS)等化学计量学方法对反应过程获得的红外数据矩阵进行解析,得到了各组分纯物质的浓度曲线和对应的红外光谱,并推测出该反应的反应机理。结果表明化学计量学方法对在线红外分析数据的分辨可以快速有效地反映TRAT合成过程中各组分的浓度和的变化红外光谱,对反应机理的研究具有重要意义。更多还原

【Abstract】 As a kind of additive high-energy propellant,RDX could significantly improve the energy characteristics of propellant,and perhydro-s-triazine that is one of precursors of RDX was pained close attention currently.Infrared spectrum is used to on-line monitor the reaction process of synthesizing 1,3,5-triacetyl perhydro-s-triazine(TRAT) from acetonitrile and formaldehyde in the catalysis of concentrated sulphuric acid.The concentration profiles and spectra of reactants, intermediates and product are determined by analyzing the data matrix of IR by using chemometric methods(PCA,EFA,and MCR-ALS) and the reasonable mechanism is induced. The results show that the concentration variation and IR spectrum of the components during the reaction process can be obtained effectively and efficiently with the aid of chemometric resolution and provide significant guidance to the study of the reaction mechanism.更多还原