EXGAS system

KERGAS is a database of reactions of molecules and free radicals of molecular formulae C HyO with 0, 1 or 2 carbon atoms. The base contains about 850 reactions involving 42 species. KERGAS is part of the EXGAS system. 

This computer program calculates the kinetic parameters of elementary reactions (unimolecular initiations, radical isomerizations, terminations) using BENSON s methods of thermochemical kinetics. It is part of the EXGAS system. 

This computer program generates reduced primary mechanisms of oxidation and combustion reactions of alkanes from detailed primary mechanisms, by lumping of the species and of the reactions. It is part of the EXGAS system. 

The input data to the system consists of the developed formulae of the reactants and the output data is the reaction model, made up from the mechanism and the associated numerical data. The three parts are connected by the links shown in Figure 1 THERGAS sends thermochemical data to EXGAS, but also to KINGAS, in order to apply the principle of detailed balancing KINGAS sends kinetic data to EXGAS. 

This linear notation is used in particular in all the computer programs for the generation of reaction mechanisms designed in Nancy and called EXGAS (EXpert System for Gas-phase reactions), described below (Chapter IX). Note that the outputs of EXGAS (reaction mechanism, kinetic parameters, thermodynamic data) are compatible with the... 

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