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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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