Portions of tbjs document m y be ikgiblc io electronic imnge produck h a g s are produced from the best available original document DISCLAIMER This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, make any warranty, express or implied, or assumes any legal liability or reSponGbility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disdosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, pmces, or service by trade name, trademark
ABSTRACTThis 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-I11 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.
ACKNOWLEDGMENTSCHEMKIN-I11 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-111.CHEMKIN-I11 also has enhanced capabilities to handle a variety of pressure-dependent unimolecular-falloff and bimolecular chemically activated processes. Dr. ...