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This document is the user's manual for the third-generation CHEMKIN package. CHEMKIN is a software package whose purpose is to facilitate the formation, solution, and interpretation of problems involving elementary gas-phase chemical kinetics. It provides a flexible and powerful tool for incorporating complex chemical kinetics into simulations of fluid dynamics. The package consists of two major software components: an Interpreter and a Gas-Phase Subroutine Library. The Interpreter is a program that reads a symbolic description of an elementary, user-specified chemical reaction mechanism. One output from the Interpreter is a data file that forms a link to the Gas-Phase Subroutine Library. This library is a collection of about 100 highly modular FORTRAN subroutines that may be called to return information on equations of state, thermodynamic properties, and chemical production rates. CHEMKIN-III includes capabilities for treating multi-fluid plasma systems, that are not in thermal equilibrium. These new capabilities allow researchers to describe chemistry systems that are characterized by more than one temperature, in which reactions may depend on temperatures associated with different species; i.e. reactions may be driven by collisions with electrons, ions, or charge-neutral species. These new features have been implemented in such a way as to require little or no changes to CHEMKIN implementation for systems in thermal equilibrium, where all species share the same gas temperature.

CHEMKIN-III now has the capability to handle weakly ionized plasma chemistry, especially for applications related to advanced semiconductor processing. This aspect of the work was supported, in large part, through a Cooperative Research and Development Agreement (CRADA) with SEMATECH. Dr. Andrew Labun, at Digital Equipment Corporation, has been very generous of his time and energies in suggesting the ways in which CHEMKIN can better meet the needs of the advanced semiconductor processing industry. Prof. Mark Cappelli at Stanford University provided an initial vision, which established the technical direction for the multi-fluid formulation that is implemented in CHEMKIN-III.

CHEMKIN-III also has enhanced capabilities to handle a variety of pressure-dependent unimolecular-falloff and bimolecular chemically activated processes. Dr. Gregory Smith of SRI International and Dr. Jan Hessler of Argonne National Laboratory were instrumental in establishing the technical formulations and provided important suggestions on the software implementation.

Finally, we are grateful to our many colleagues at Sandia and elsewhere, who have provided numerous suggestions and have patiently worked with us as applications have migrated from CHEMKIN-II to CHEMKIN-III. In particular, we acknowledge the efforts of Drs. Michael Coltrin, Gregory Evans, Joseph Grcar, Pauline Ho, William Houf, Richard Larson, Andrew Lutz, Chris Moen, Harry Moffat, and Jong Shon.

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