Rdx And Multi-nitrate Pyrolysis And Theoretical Studies Of Ak Ii, C2 Hydrolysis And Stability Mechanism

The dissertation consists of three parts. In the first part, we mainly discussed influence of the small molecules in the AP decomposition reaction on the RDX initial heat decomposition mechanism. In the second part, we mainly discussed nine kinds of multiple nitrato's warmly solution reaction, In the third part, we studied the hydrolysis reaction mechanism of two energetic materials stabilizer and their interactions with NO.In chapter 1, we mainly showed the current research on RDX,multivariate nitrato,AKⅡand C2, and briefly introduced the basic theories, princicles and the calculation methods invoved in this paper.In the second chapter, we conductde a lot of study on the stable configuration of the decomposition product of AP and the AEE-RDX complex, and also calculated the N-NO2 bond dissociation energy in the AEE-RDX complexes. The results indicated that there are not too much changes in the the complexes, but their Cs symmetry were destroyed. There are also trivial changes on the N-NO2 bond dissociation energies when AAE-RDX combines with NH3 or ClO3 showing that the existence of NH3 and ClO3 change the reactivity order of the reanction point in the AAE-RDX decomposition. However, once the complexes decompose, the product NO2 can react with NH3 more easily and give out much heat, and thus can initiating the subsequent decomposition of the RDX. We also can infer that NO2,OH,OH-have a big effect on the initial heat dissociation of the N-NO2 bond in AAE-RDX and lower it efficiently.The third chapter described multiple nitrate esters'geometric configurations and dissociation energies of the ester bond in different temperature. The results indicate that the number of nitro is the main influence of their dissociation energies. The more the nitros are, the stronger repelling force the molecule will hold in it, and then leading to a drop of the reaction energy change because of its increasing instability. Looking through the reactions, reactions containing four nitros may generally get a lower reaction energy change than that containing three nitros, and the same situation occurs between the 3 nitros contaning systems and that containing 2. The effect of other groups'introdunction on the energy change also can not be ignored.In the last chapter, we conducted researches on the AKⅡ,C2 acid decomposition reactions and the interaction between their decomposition products DPA,N-methyl aniline and NO. The results indicated that the active energy for the controlling step in the hydrolysis reactions of AKⅡ,C2 are 225.27 kJ-mol-1,185.89 kJ-mol-1, and the active enegy of AKⅡis 39.38 kJ-mol-1 higher than that of C2, indicating that C2 can been happend hydrolysis reactions more easily than AKⅡ. While in volatile sovlvents, it may make the stabilizer hydrolyse easily, and AK II may have a more effective stabilizing ability at such conditions. Further more, the order of the easily in absorbing NO of four kinds of material is:DPA> N-methyl aniline> C2> AKⅡ.