Combustion kinetic programs

The increase in thermochemical and kinetic databases and the development of fast and affordable personal computers and workstations have enabled the use of many programs for studying combustion kinetics problems. In this appendix, a listing of some of the available programs for studying combustion phenomena is provided. 

None of the programs can predict kinetics, that is, the rate of reaction, the activation energy, or the order of the reaction. These parameters can only be determined experimentally. Except for CHETAH, the primary use of the programs is to compute the enthalpies of decomposition and combustion. In fact, acid-base neutralization, exothermic dilution, partial oxidation, nitration, halogenation, and other synthesis reactions are not included in the programs except for CHETAH, which can be used to calculate the thermodynamics of essentially any reaction. 

CHEMClean and CHEMDiffs The Comparison of Detailed Chemical Kinetic Mechanisms Application to the Combustion of Methane, Rolland, S. and Simmie, J. M. Int. J. Chem. Kinet. 36(9), 467 471, (2004). These programs may be used with CHEMKIN to (1) clean up an input mechanism file and (2) to compare two clean mechanisms. Refer to the website http //www. nuigalway.ie/chem/c3/software.htm for more information. 

Chemkin is a large body of software designed to facilitate the computational modeling of chemical kinetics in flowing systems. An application program (e.g., a combustion-analysis code) can draw on any of three major software packages ... 

Kinetics of Coke Combustion during Temperature-Programmed Oxidation of Deactivated Cracking Catalysts... 

The following tables present evaluated rate constants and other chemical kinetic data requited for modelling the combustion of hydrocarbons. The compilation was prepared as part of the project Kinetics and Mechanisms of Chemical Processes in Combustion , which is one of the projects in the third European Community Energy Research and Development Program. The tables are reprinted from Xht Journal of Physical and Chemical Reference Data by permission of the authors and the American Institute of Physics. 

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