PROGRAMS FOR COMBUSTION KINETICS

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. 

Some of these programs, as well as many others, may be found and retrieved from the Internet by performing a search using keywords such as chemical kinetics computer codes or by visiting the homepage of various laboratories and universities, for example, the homepage of the National Institute of Standards and Technology (NIST). 

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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. 

FACSIMILE is a general computer program for modelling chemical processes and reaction kinetics (combustion, auto-ignition, soot formation, chemistry of the NO, tropospheric chemistry...). 

BITTKER D.A., SCULLIN V.J., General chemical kinetics computer program for static and flow reactions, with application to combustion and shock-tube Idnetics, Lewis Research Center, NASA, Cleveland, Ohio (USA). 

Bittker, D. A. Scullin, V. J. (1972). General Chemical Kinetics Computer Program for Static and Flow Reactions with Application to Combustion and Shock Tube Kinetics, NASA TN-D 6586. Revised (1984) NASA TP-2320. 

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. 

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. 

The kinetic parameters for coke combustion were obtained by fitting to eq. (14) the experimental data of weight loss rate, dC/dt, obtained in thermogravimetric equipment by working under a programmed sequence of temperature-time [9]. 

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