The Numerical Calculations For Chemical Reaction Kinetics Of Confined Explosions

In this thesis, the background and actuality of the research for confined explosionsconsidering chemical reaction kinetics were specified. Then the development of chemicalreaction kinetics was reviewed, and the applications of the commonly used numericalcomputation methods and computer simulation technology in chemical reaction kineticswere introduced briefly. Also, the applications of chemical reaction kinetics in the studies ofdetonation, combustion, explosion and deflagration of the flammable gas in sealed contain-ers, aerospace and other fields, were elaborated.The typical chemical reactions were studied, and the current representations and chem-ical kinetic equations of these reactions were obtained. Then the appropriate numericalcomputation methods to solve these equations were presented. The analysis and methodsfor estimating the kinetic parameters of the typical chemical reactions were brought forward,as well as the numerical methods for the evaluating parameters of the estimating. The rele-vant numerical calculating program was developed in C++. The program could calculate theconcentrations varied with reaction time of the reactants and products of the typical chemi-cal reactions. And it could also estimate the kinetic parameters of the typical chemical reac-tions.The chemical reaction kinetics was introduced into researching confined explosions inthis work. Formulas of quasi-static pressures of the confined explosions calculating werederived. The influences of the chemical reactions of the detonation products to the temper-atures, the specific heat ratios and the isentropic exponents were researched, and the for-mulas and numerical methods for calculating the temperatures, the specific heat ratios andthe isentropic exponents were obtained.Taking the confined explosion of the TNT explosive as an example, the time scale ofthe chemical reaction of the detonation products was researched, and a numerical compu-tation program for calculating the temperatures, the specific heat ratios, the isentropic ex-ponents and the quasi-static pressures of confined explosions considering chemical reac-tions of the detonation products was written. Moreover, the program could calculate thequasi-static pressures of confined explosions without considering chemical reactions of the detonation products and under the assumption that the specific heat ratio was constant.The calculating results agreed well with the results calculated by the ConWep program ormesured by experiments.A software named “Chemical Reaction Kinetic Numerical Computation and Applica-tion (CRKNCA)” was developed, which included all functions introduced above. The in-terface of the software is friendly and the operation is simple. The software also has simplefunctions about saving data, plotting curves and so on.In this thesis, the kinetic equations of typical chemical reactions, estimating of the ki-netic parameters, relevant numerical methods and computer simulation were combined to-gether, and all these were applied to the research of confined explosions as the calculatingof the temperatures, the specific heat ratios, the isentropic exponents and the quasi-staticpressures. The research results of this thesis could both be used in the teaching and studyingof chemical reaction kinetics and physical chemistry to improve efficiency and providetechnical supports for the research of confined explosions in sealed containers or under-ground chambers.