The Research On Theoretical Calculations Of Detonation Properties And Design Of High Energy Density Compounds

The theoretical derivation and programming implementation of explosive detonation performance calculation method was studied in this work. Combined with the experience calculation method of detonation performance and the calculation method of quantum chemistry, three kinds of new type high energy density compounds (bicycle[2.2.1] heptane, bicyclo [3.1.1] heptane and bicyclo [3.2.1] heptane derivatives containing N) were designed. The relationships between structures and performances were in-depth studied; the concrete content is as follows:1. Based on the principle of minimum free energy of reaction equilibrium, Lagrange multiplier and Newton iterative method were used to establish a new method for predict detonation products. Combined with the BKW state equation, one new method was established and can be used to calculate the detonation performance and detonation products. And the calculation process was programming. In this work, first of all, the calculation method was used to calculate the elemental explosive (PETN and RDX). To compare with the experimental value, the error of detonation pressure, detonation velocity and detonation temperature for PETN is 0.01%,0.51% and 0.21%, respectively; and for RDX is 0.4%,3.5% and 3.3%, respectively. The calculation results showed that the method can accurately calcvilate the detonation performance of elemental explosive, and can be theoretically predicted the detonation products. Secondly, five kinds of emulsion explosives were made in this work. Their detonation pressure and detonation velocity were tested at the same time. The self-programming was used to calculate the detonation performance and detonation products of five kinds of emulsion explosive. The calculation results show that the detonation velocity and detonation pressure match better with the experimental values. The biggest error for detonation pressure and detonation velocity is 1.6% and 8.1%, respectively, which shows that the calculation method is suitable for predicting the detonation performance of emulsion explosive.2. According to the current defects of the cost of detonation pressure test is more expensive, one new kind test method of explosion contact pressure was designed through the theoretical derivation. This test method has no consumables and the cost is low.3. A large amount of molecular was investigating. Three kinds of new high energy density compounds were designed and reported in this paper. The Gaussian software and the molecular electrostatic potential analysis were used to calculate the design molecular. A large amount of date was obtained, for example, the molecular electrostatic potential parameters, density, sublimation heat, gas-phase heat of formation, solid-phase heat of formation and so on. These data can be used as a reference for synthetic experiment. And the relationship between molecular structure and performance were analyzed and discussed in detail. With the calculated results of gas-phase heat of formation, the following conclusions can be summarized. When the molecular contain the same number of NO2, the gas-phase heat of formation is always increasing accompanied by the increasing number of N atom in the parent skeleton. The sublimation enthalpy is always increasing with the increasing number of NO2. The calculated results of solid-phase heat of formation showed that, when the molecular contain less number of NO2, increasing the number of NO2 on the molecular, the solid-phase heat of formation normally decrease; however, when the molecular contain more number of NO2, increasing the number of NO2 on the molecular, the solid-phase heat of formation will sharply increase. The density of molecular is always increasing with the increasing number of NO2.4. Kamlet-Jacobs method was firstly used to calculated detonation performance. The self-programming was also used to calculate the detonation performance. The results show that two calculation methods are better constant with each other. The biggest error of detonation pressure and velocity for two methods is 2.5% and 3.3%, respectively. This show the self-programming of theoretical calculation method can be used to predict the detonation performance of HEDC and can calculate detonation products. In this paper, a total of 23 kinds of molecular meet the detonation performance requirements. Their detonation pressure is over 40 GPa. Their detonation velocity is over 9000 km/s.5. The relationship between the molecular structures and detonation performance were discussed in detail. Analysis results show that the density and oxygen balance are important factors influencing the performances of detonation, solid-phase heat of formation is weaker effecting on detonation performance. Positive oxygen balance can cause detonation sharply reduced. The molecular skeleton content more N, design the HEDC more difficult.6. The stability of the molecular was evaluated by bond dissociation and impact sensitivity. When the number of NO2 in the molecular is increase, the pyrolysis stability of molecular gradually becomes worse. Considering detonation performance and stability,20 kinds of new HEDC were designed. They are valuable to synthesis and further experiment research. The calculation results of bond dissociation show that molecular pyrolysis trigger key is bond of N-NO2 or C-NO2. Generally, bond of N-NO2 is the pyrolysis trigger key.