【作者】 沈铁军； 张娟； 闫华； 罗永峰； 李术元； 马跃； 王大喜；

【Author】 Tiejun Shen;Juan Zhang;Hua Yan;Yongfeng Luo;Daxi Wang;Shuyuan Li;College of Science, China University of Petroleum (Beijing);

【机构】 中国石油大学(北京)；

【摘要】 本文主要研究了液固新型复合燃料的热力学性质,测试了氟氯酰氧化复合燃料分解与燃烧反应的反应热,旨在找出合适的用量,并算出氟氯酰与复合燃料的质量比。同时利用量子化学方法对氟氯酰与复合燃料主要成分的反应机理进行了模拟计算。还采用了密度泛函理论方法,利用Gaussian 03量子化学软件包优化了氟氯酰和复合燃料各个成分的结构及反应过渡态的搜索,其中所选取的泛函为B3PW91,基组为6-31G*。最后将计算所得出的理论放热量及反应产物,与实际实验值进行对比。结果表明,理论计算与实验测定值大体一致。更多还原

【Abstract】 In this thesis, the thermodynamic properties of composite fuel have been studied, and the decomposition reaction heat and combustion heat of the composite fuel have also been tested where ClOF₃ was an initiator. The goal of these tests is to find the optimum quantum of the initiator, and the mass ratio of between initiator and composite. The quantum chemistry method was also used to simulating the reaction of the main components of the composite fuel with ClOF₃. The DFT theory was employed to calculate the formation heat and combustion heat of each component of composite fuel and ClOF₃ in Gaussian 03 soft package. The functional for all calculation is B3PW91 where the basis set of 6-31G* was used. Then Compare the results of calculation with the experiments, the results of compare shows that the calculation results are basically consistence with the experimental data.更多还原