COMPUTER-GENERATED PYROLYSIS MODELING - ON-THE-FLY GENERATION OF SPECIES, REACTIONS, AND RATES

The development of an integrated system for the computer generation of kinetic models is described. Required input is the structure of the r eactants, the reaction rules, and the parameters of a structure/proper ty kinetics correlation. The algorithm transforms this information int o reactant/product relationships, i.e., the reaction network, species properties, rate constants, and the FORTRAN code corresponding to the governing species' balance equations, and offers a solution capability . Graph theory is exploited to represent the constituent atoms of a mo lecule to allow determination of species' uniqueness, implement chemic al reactions, and identify reaction products. Special attention was de voted to improved algorithm efficiencies, the handling of ring systems , and ''on-the-fly'' quantum chemical calculations. This general appro ach is described in using ethane and cyclohexane pyrolysis case studie s. The increase in the number of equations and number of components fo r ethane pyrolysis was exponential with the carbon number of allowed s pecies.