Detailed Chemical kinetic modeling

E. James Davis, Microchemical Engineering The Physics and Chemistry of the Microparticle Selim M, Senkan, Detailed Chemical Kinetic Modeling Chemical Reaction Engineering of the Future... 

CHEMThermo Automatic Comparison of Thermodynamic Data for Species in Detailed Chemical Kinetic Modeling, Simmie, J. M Rolland, S. and Ryder, E. Int. J. Chem. Kinet. 37(6), 341-345, (2005). CHEMThermo analyses the differences between two thermodynamic databases in CHEMKIN format, calculates the specific heat (Cp), the enthalpy (IP), and the entropy CS °) of a species at any given temperature, and compares the values of Cp, II", S" at three different temperatures, for the species in common. Refer to the website http //www.nuigalway.ie/chem/c3/software.htm for more information. 

DETAILED CHEMICAL KINETIC MODELING CHEMICAL REACTION ENGINEERING OF THE... 

Our ability to develop detailed chemical kinetic models has improved considerably over the past decade because of simultaneous developments in a... 

Recently, a number of very efficient and transportable software packages have become available for the solution of stiff differential equations involved in detailed chemical kinetic modeling (see, for example, Hindmarsh, 1980 Petzold, 1982 Caracatsios and Steward, 1985). Consequently, the actual solution of equations no longer limits the modeling process. Instead, the limiting factor today is the availability of reliable and fundamentally based chemical reaction mechanisms. 

We must also note that detailed chemical kinetic modeling successfully is... 

An accurate knowledge of the thermochemical properties of species, i.e., AHf(To), S Tq), and c T), is essential for the development of detailed chemical kinetic models. For example, the determination of heat release and removal rates by chemical reaction and the resulting changes in temperature in the mixture requires an accurate knowledge of AH and Cp for each species. In addition, reverse rates of elementary reactions are frequently determined by the application of the principle of microscopic reversibility, i.e., through the use of equilibrium constants, Clearly, to determine the knowledge of AH[ and S for all the species appearing in the reaction mechanism would be necessary. 

Most elementary chemical reactions can be categorized as unimolecular or bimolecular events. However, further phenomenological classification is useful for the development of detailed chemical kinetic models. This way, rate parameters for new reactions can be estimated rapidly and reliably by analogy to similar reactions in the same phenomenological class. In addition, the number of different elementary reactions that must separately be treated is reduced. It must be recognized, however, that exceptional cases... 

DETAILED CHEMICAL KINETIC MODELING TABLE XI Continued... 

Laidler, 1987). However, their use in the development of detailed chemical kinetic models is seldom justified because of the complexities involved in the calculations, and the need accurately to know data that are frequently unknown or difficult to estimate. In addition, such calculations may be unnecessary if the associated reactions subsequently are determined to be unimportant by sensitivity analysis. 

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