REACTION 1.0

This software, where the primary application has been in combustion processes, is used to automatically generate complete viable oxidative hydrocarbon mechanisms in a form that can be readily used in numeric simulations. The key to the generation process is the extensive set of, user modifiable, reaction classes, generic descriptions of a reactive process. Within the database are about a thousand classes already defined. The basic input to the generation process is a seed molecule, representing what species is to be reacted, a pathway of reaction classes. This generates a reactive submechanism. A complete mechanism consists of a combined set of generated submechanisms and a base mechanism of non generated reactions. The software also includes an array of other helpful reaction mechanism analysis tools to aid in the process of generation and validation. The system itself is built upon a more general system for data analysis and machine learning. This tool could also be used for teaching reactivity of hydrocarbon species.It shows, through examples and graphical output, the details and complexity of large hydrocarbon mechanisms.