Explosive Detonation Parameters, Generate Heat And Heat Of Explosion Theory Research

There are two parts in this dissertion. In part one, on atomic and molecular level, we study the equation of state (EOS) of the detonation products by means of the Ree's improved WCA equation of state considering the Ross's the soft-sphere correlation. And for the carbon of the detonation products, all four phases of carbon, graphite, diamond, graphitelike, diamondlike, are considered by using the explicit Gibbs free energy EOS of carbon proposed by Fried and Howard. In this paper, we calculated the detonation velocity, the detonation pressure and the detonation temperature for 10 explosives, the results by using numerical calculation are in good agreement with the experimental data. In part two, the heats of formation and the heats of detonation of some explosives are calculated by using the density functional theory.The potential parameters of the Ree's improved WCA EOS can be obtained with the method on atomic and molecular level. Using the interactional potential between molecule and molecule, and by comparing with the experimental results for the main detonation products, we get the thermodynamic parameters of explosives in the equilibrium state after the explosives have exploded. We can get the fitted interactional potential, then with the choice of some mixture-rule for the mixtures of detonation products. So, we can get the EOS of the mixtures of detonation products.The EOS of carbon is very important for the study of the shock and detonation physics. At the early stage of explosive property studies, only one phase of carbon, graphite, is considered. Later on, people paid more attention to the study of different phases of carbon, and noticed that they are very important to the detonation property of explosives.In the famous CHEQ program, three phases of carbon are considered. But there is no consideration of four phases of carbon in detonation products. In this paper, we employ the same functional form for the two liquid carbons as that used for diamond and graphite. The EOS of the graphitelike and diamondlike phases was derived by scaling of the graphite and diamond equation of state. We use van Thiel and Ree' s suggestion as a rough guide in determining appropriate parameters for EOS;where there is not enough data to determine the EOS parameters uniquely, we take parameters from either graphite or diamond. So we use four functional forms of the carbon, which is one of the mixtures of the explosives after the explosives have exploded.The equilibrium compositions of the mixtures of CHNO and CNO explosives are calculated by minimizing the Gibbs free energy and chemical equilibrium equations. The Ree' s improved WCA EOS considering the Ross' s the soft-sphere correlation is used for the EOS of gas detonation products;and for the carbon, all four phases of carbon are considered by using the method proposed by Fried and Howard. In a homemade program (applying arrange O^p ^600GPa, 300K ^7" ^15000K), we calculate the Gibbs free energy of carbon based on the most probable state of dissociated carbon in detonation products, which is determined by distinguishing the following four states of carbon: graphite, diamond, graphitelike and diamondlike. We also find that the most probable phases for different explosives, for example, PETN, the graphitelike liquid carbon;RDX, the diamondlike liquid carbon;HMX, the diamond;TNT, the diamondlike liquid carbon;TATB, the graphitelike liquid carbon;Cyclotol, the graphitelike liquid carbon, etc.The detonation properties of 10 explosives have been calculated. The calculated results of the detonation velocity, the detonation pressure and the detonation temperature are in good agreement withexperimental data. So, we can calculate the properties of CHNO and CNO explosives with the method on atomic and molecular level. It' s very important for the further study of the explosive properties, for guidance synthesizing the new and high quality explosives, and thedevelopment of this subject and the research of the weapon.In part two, we study the heats of formation AfH and the heatsof detonation Q of explosives by using the density functional theory (DFT). Since 1960s, Hohenberg and Kohn theoretically proved that the electron-system' s energy can be obtained by the ground state electron' s density. The DFT based on Hohenberg- Kohn theory gave the theoretical foundation predigesting the problem from many electrons to single electron. Following the development of calculating methods, the DFT has been many contributions for since research. It is not only explain and account for many experimental phenomenon, and explain and account for the problems about electron structure, but also provide the strict theoretical foundation for many semi empirical methods. The DFT also has been many contributions in chemistry and solid physics. Using the DFT (include theory of relativity revising), we can calculate many physical quantities for all atoms, such as energy, ionization potential, electron affability potential, polarization rate of atom and molecule, electron negative character, rigidity, the expectation value (r")and {p") of atom and molecule, etc. The bond energy, bondlength, bond angle, energy level transition, and the other thermodynamics properties of molecule are calculated by using the DFT, and the calculated results are in good agreement with the experimental data. And in predicting the stabilization and explaining some characters, the calculated results by using the DFT are in good agreement with the experimental data. Using the DFT to uniform deal with the interactional force between molecule and molecule, and deal with some big atom clusters by using LSD method, such as metal atom clusters, oxide atomclusters and other atom clusters system. The physical characters of these atom clusters can be obtained by using the LSD method. In superconductor, the many characters of superconductor can be obtained by using the DFT. There are some reports about dealing with the phase transition problems, the phase surface problems, and the chemical adsorb problems. Now, the DFT is the most method in quantum chemistry in international.The DFT predigests the yV electron' s wave function y/(x1,x2,...,xN)and the corresponding Schrodinger equation to simple electron density function p(r) and the corresponding calculated system. The DFT presentsa new approach for calculating the electron structure in chemistry and solid physics. In Born-Oppenheimer approximation, in principle the DFT can accurately predict atom, molecule and solid ground state energy, and electron spin density, bond length, bond angle, etc. in 1981, Pucei and March start off the DFT, and offer a strong theoretical foundation for Htickel theory, if regarding Htlckel theory as an approximation. In 1985, Lindholm and Asbrink use LCAO of the molecule orbit to the DFT, and rigorous educe many semiempirical molecule orbit methods, and offer a strong theoretical foundation for semiempirical methods.Starting off the atom and molecule physics and quantum theory, we calculate the heats of formation AfH and the heats of detonation Q forsome explosives, and the total energies, the heats of formation AfH(i),entropy S, Crof H20> C02> CCk NH3n NG\ N2 and C in detonation products, by using the B3P86/6-31G** DFT method, and H^ 02 and CH4 in detonation products, by using the B3PW91/6-31G** DFT method. The calculated results are in good agreement with the experimental data. The calculated time is short and the calculated efficiency is high, if using the DFT.We calculate the Gibbs free energy of detonation products at CJ point by using the quantum mechanics method, and solve the strength of detonation products at CJ point by solving the equilibrium equations,and calculate the heats of formation AfH and the heats of detonationQ. It's very important for predicting the detonation velocity D and the detonation pressure p of the explosives at CJ point, and for guidance studies the new and high quality explosives.