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. ...

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Distribution Category UC-405This document is the user's manual for the SURFACE CHEMKIN-I11 package. Together with CHEMKIN-111, this software facilitates the formation, solution, and interpretation of problems involving elementary heterogeneous and gas-phase chemical kinetics in the presence of a solid surface. The package consists of two major software components: an Interpreter and a Surface Subroutine Library. The Interpreter is a program that reads a symbolic description of a user-specified chemical reaction mechanism. One output from the Interpreter is a data file that forms a link to the Surface Subroutine Library, which is a collection of about seventy modular Fortran subroutines that may be called from a user's application code to return information on chemical production rates and thermodynamic properties. This version of SURFACE CHEMKIN-I11 includes many modifications to allow treatment of multi-fluid plasma systems, for example modeling the reactions of highly energetic ionic species with a surface. Optional rate expressions allow reaction rates to depend upon ion energy rather than a single thermodynamic temperature. In addition, subroutines treat temperature as an array, allowing an application code to define a different temperature for each species. This version of SURFACE CHEMKIN-I11 allows use of real (non-integer) stoichiometric coefficients; the reaction order with respect to species concentrations can also be specified independent of the reaction's stoichiometric coefficients. Several different reaction mechanisms can be specified in the Interpreter input file through the new construct of multiple materials. ACKNOWLEDGMENTSThe development of SURFACE CHEMKIN-I11 was supported primarily by the U. S. Table I . Table I1 . Table 111 .