KING, A KINETIC NETWORK GENERATOR

Computer simulation of chain branching reactive processes by means of detailed kinetic network is an important tool to improve the understanding of the complex phenomena that may arise. Among the different systems, combustion processes, which lead to complex dynamic behaviours, can be profitably studied by means of detailed kinetic modeling. The kinetic mechanisms of interest involve a large number of species in a large set of elementary reactions. Consequently, traditional network analysis by hand appears overwhelming. In order to generate automatically such complex mechanisms, a computer program, Kinetic Network Generator (KING), has been developed. In the code, the Bond Electron (BE) matrices are used to represent the chemical species and matrix operators are used to describe reactions. The problem of multiple representation of the same species has been solved by means of BE matrices eigenvalues. Automatic identification of chemical species allows removal of redundant branches of kinetic network that have different matricial representations but are kinetically equivalent. Tests have been performed, by means of KING, to generate a simple kinetic mechanism such as that of hydrogen-oxygen combustion. Results show that the code is indeed capable of generating the well known hydrogen-oxygen combustion mechanism. Application of the code and of the method to acetaldehyde combustion processes is discussed in the paper, and comparison is made with traditionally generated models existing in the literature.