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SAND96-8217
Unlimited Release
Printed May 1996

SURFACE CHEMKIN-III : A FORTRAN PACKAGE FOR
ANALYZING HETEROGENEOUS CHEMICAL KINETICS
AT A SOLID-SURFACE ‹ GAS-PHASE INTERFACE


Michael E. Coltrin
Surface Processing Sciences Department
Sandia National Laboratories
Albuquerque, NM 87185

Robert J. Kee, Fran M. Rupley, and Ellen Meeks
Computational Mechanics Department
Sandia National Laboratories
Livermore, CA 94551

ABSTRACT


This document is the user's manual for the SURFACE CHEMKIN-III package. Together with CHEMKIN-III, 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-III 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-III 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.

ACKNOWLEDGMENTS

The development of SURFACE CHEMKIN-III was supported primarily by the U. S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Division of Chemical Sciences; it was also supported by the Advanced Research Projects Agency (ARPA) Materials Science Program. Work on the plasma modifications in SURFACE CHEMKIN-III was supported in part by a Sandia National Laboratories Cooperative Research and Development agreement (CRADA) with SEMATECH.

 

   
 



 
 

 



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