推进剂燃烧产物热力学性质的理论计算  

Theoretical Calculation on the Thermodynamic Properties for the Combustion Products of Propellant

作　　者：徐杨森[1] 卢专[1] 王明良[1] 田德余[1] 刘剑洪[1] 

机构地区：[1]深圳大学化学与化工学院,广东深圳518060

出　　处：《火炸药学报》2008年第6期65-68,共4页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金(No.20673073)

摘　　要：采用密度泛函B3LYP方法在6-311G(d,p)和LANL2DZ-6-311G(d,p)水平下计算了火箭推进剂燃烧产物(含Cu、Pb、B、Al等元素)氯化物和氟化物的热力学性质。用基于Morse势函数的统计力学方法计算了其中的双原子分子在300～6000K时的热力学性质。结果表明,采用Morse势函数方法计算的CuF、PbF、PbCl、BCl、ClO、AlCl、AlF和BF双原子分子的热容和熵与文献值一致,其一般偏差为1%～2%。采用Morse势函数方法可以方便快捷地计算出推进剂燃烧产物(双原子分子)的热力学性质。The thermodynamic properties for the combustion products of the rocket propellants, chloride and fluoride of Cu.Pb.B.Al, were studied in detail by using density functional theory （DFT） at B3LYP/6-311G（d,p） and B3LYP/SDD levels. Thermodynamic properties of diatomic molecules were calculated by statistical mechanical method based on Morse potential in the range of 300K to 6 000K. The results show that the values of heat capacity and entropy obtained from Morse potential approach for CuF, PbF, PbCl, BCl, ClO, AlCl, AlF and BF diatomic molecules are in good agreement with reference data with the deviation of 1 %-2%, indicating that the statistical mechanical method based on Morse potential can be used to calculate the thermodynamic properties for the combustion（diatonic products molecules） of the rocket propellant conveniently.

关 键 词：量子化学 密度泛函理论 MORSE势 推进剂 热力学 

分 类 号：O623.11[理学—有机化学] V512[理学—化学]