Other uses of kinetic data in combustion

This chapter focuses on data required for direct use in computer simulations but a wider range of kinetic data also has an indirect but important impact on combustion modelling. 

The most obvious of these other uses lies in the methods for obtaining kinetic data experimentally (Section 3.2). For example, in shock tube measurements, which are the most reliable source of high-temperature data, there are often several interfering or competing reactions. It is necessary to model the overall behaviour, using existing kinetic data, to obtain 

In Section 3.4 we discuss the use of estimation methods for obtaining rate data for reactions which have not been studied experimentally. One method is to make use of data on reactions chemically analogous to the combustion reaction of interest. The greater the quantity and the better the quality of the available ancillary data the easier it is to make this kind of extrapolation. Similarly, in critically assessing the quality of the data to be used in modelling it is often necessary to draw on data from reactions outside combustion. 

The extreme form of the estimation procedures is ab initio calculation from theory. There is every reason to hope that improvements in theory and in computational methods will eventually reach the stage where such data can be used confidently in models, and even at its present level of accuracy such data are useful for checking experimental results. However, further progress in theory will depend on validation by experimental kinetics data, drawn from a wide range of sources. 

Finally, mention must be made of the contribution made by kinetics measurements to the provision of thermodynamic data. Thermodynamic data are vital ingredients in all combustion models. They originate from a variety of sources but the data on heats of formation of many of the radical species come most reliably from measurements of their reaction rates. 

---