CHEMKIN program package

We have developed a software package, RMG, for exactly this purpose. The software is designed to take the hierarchical database trees as its main input, and to return a kinetic model as its main output. This kinetic model can be in the conventional List-of-Reactions format suitable for use in CHEMKIN or other integrators, or, if desired, the RMG program package can perform the integration itself and return product yield/selectivity profiles. 

The SEM program package (Nagy and Turanyi 2009 Nagy 2009) is able to detect effectively the redundant species and reactions within a reaction mechanism using the principle of simulation error minimisation (see Sect. 7.2.4). Programs SEM-CM and SEM-PCAF read CHEMKIN format mechanism files and carry out an automatic reduction. 

Due to its modularity, the software comes in many parts (shown in Fig. 9). The Chemkin package is composed of four important pieces the Interpreter, the Thermodynamic Data Base, the Linking File, and the Gas-Phase Subroutine Library. The Interpreter is a program that first reads the user s symbolic description of the reaction mechanism. It then extracts thermodynamic information for the species involved from the Thermodynamic Data Base. The user may add to or modify the information in the data base by input to the Interpreter. In addition to printed output, the Interpreter writes a Linking File, which contains all the pertinent information on the elements, species, and reactions in the mechanism. 

FITDAT Kee, R. J., Rupley, F. and Miller, J. A. Sandia National Laboratories, Livermore, CA 94550. A Fortran computer code (fitdat.f) that is part of the CHEMKIN package for fitting of species thermodynamic data (cp, h, s) to polynomials in NASA format for usage in computer programs. 

CHEMKIN REAL-GAS A Fortran Package for Analysis of Thermodynamic Properties and Chemical Kinetics in Nonideal Systems, Schmitt, R. G., Butler, P. B. and French, N. B. The University of Iowa, Iowa City, IA. Report UIME PBB 93-006,1993. A Fortran program (rglib.f and rgin-terp.f) used in connection with CHEMKIN-II that incorporates several real-gas equations of state into kinetic and thermodynamic calculations. The real-gas equations of state provided include the van der Waals, Redlich-Kwong, Soave, Peng-Robinson, Becker-Kistiakowsky-Wilson, and Nobel-Abel. 

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 ... 

Fig. E.2 Relationships and Flow of Information between the CHEMKIN, TRANSPORT, and SURFACE CHEMKIN Packages, and a User s Application Program.

A World Wide Web site [239] has been set up to provide software for the investigation and reduction of combustion mechanisms. The programs available include MECHMOD, a code for the automatic modification of CHEMKIN format combustion mechanisms, and KINALC, which is an almost automatic program for the investigation and reduction of gas-phase reaction mechanisms. KINALC is a postprocessor to CHEMKIN-based simulation packages SENKIN, PREMIX, OPPDIF, RUNIDL, PSR, SHOCK and EQLIB. 

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