General chemical kinetics - Mechanistic modeling

In the brochure presented a purely experimental approach to kinetic modeling.

However, the predictive capacity of this methodology is reduced, and its ability to extrapolate and transpose is weaker than that of models based on chemical kinetics theories.

This booklet describes the mechanistic approach to kinetic modeling.

After a review of the main thermodynamic formulas needed to approach transition state theory, the latter is applied to elementary reactions taking place in the gas and liquid phases, as well as to elementary reactions in heterogeneous catalysis. The main correlations between kinetic quantities of elementary reactions and thermodynamic quantities of reactions or structural parameters of reactants are mentioned.

The methods for obtaining a reaction mechanism, i.e. the way in which a global reaction is broken down into a set of elementary reactions, are then described. The technique of quasi-stationary calculation of kinetic laws from reaction mechanisms is then explained using examples. By generalizing the theoretical laws thus obtained, the empirical kinetic laws proposed in fascicule have been established.

When experimental and theoretical kinetic knowledge of elementary reactions is important, as is the case for gas-phase reactions, it becomes necessary to use computers to create reaction models and simulate them. Computational kinetics has thus gained a foothold in fields as varied as engine combustion, industrial process design and optimization, tropospheric and stratospheric chemistry, and the deposition of solids from gases.