Applying the mechanism at conditions of interest

Once one has assembled an initial version of a reaction mechanism, the next step is to apply it under conditions representative of the original problem of interest. This can usually be done at a variety of levels of detail with respect to the other aspects of the problem. For example, if 

Throughout this process, there will be tradeoffs between the levels of detail included in the different aspects of the model. For example, in a simple batch reactor model, one can include thousands of chemical species and reactions, whereas in a detailed three-dimensional fully coupled model of fluid flow, heat transfer, and chemical reactions, one might be limited to less than 20 chemical species and a similar number of reactions. With continuous advances in both computational hardware and 

Reaction number Table 4 number Reaction k(T, P) fef (1300K, 0.1 bar) k, (1300 K, O.lbarf 

For analyzing detailed reaction mechanisms, it is usually convenient to assign numerical indices to the species and reactions under consideration. Thus, we can write the reaction mechanism formally as 

With all these definitions, the equations governing the concentrations of the species in a constant-volume batch reactor can be written as 

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