Computer generation of reaction schemes and rate equations for thermal cracking

Reaction schemes for the thermal cracking of paraffins, naphthenes, olefins, and aromatics, and the associated rate equations, are generated by an algorithm based upon Boolean relation matrices. In order to reduce calculation times for the heavier components, a self‐learning system is introduced. This self‐learning system avoids repetition of identical calculations by recognizing intermediate species, for which the reaction schemes have already been generated. The software includes routines for standardizing the representation of the species, an information retrieval system, and libraries containing the necessary information for recognition of the species and the reaction schemes for these species.