REACTION - SYSTEM FOR MODELING CHEMICAL-REACTIONS

A complex chemical process, such as combustion, can be modeled by a list of individual reactions, called a mechanism. Reaction is a software system for the management, manipulation, and generation of molecular and reaction data. An important aspect of the system is the automatic generation of a detailed mechanism given a set of reaction classes. The internal software representation of a reaction class, a set of reaction patterns, is the key to the generation process. In this paper, the generation of a mechanism is explained. The iterative application of the reaction patterns on sets of molecules is described and an example, involving the low temperature branching agent formation in combustion, for a set of hydrocarbons is shown. Reaction represents the first stage of automating the generation anti further study of mechanisms.