SANDIA
REPORT
SAND96-8217
UC-405
Unlimited
Release
Printed
May
7996
SURFACE
CHEMKIN-Ill:
A
FORTRAN
Package for Analyzing
Heterogeneous Chemical Kinetics
at
a Solid-surface
-
Gas-phase Interface
~
Michael
E.
Coltrin,
Robert
J.
Kee,
Fran
M. Rupley, and Ellen Meeks
Prepared by
Sandia Natlonal Laboratories
Albuquerque, New Mexico 87185 and
for
the
United States Depaltment
of
E
under Contract DE-AC04-94AL85000
Issued by Sandia National Laboratories, operated for the United States
Department of Energy by Sandia Corporation.
NOTICE
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, nor any
of the contractors, subcontractors, or their employees, makes any war-
ranty, express or implied, or assumes any legal liability or responsibility
for the accuracy, completeness, or usefulness of any information,
apparatus, product, or process disclosed, or represents that its use
would not infringe privately owned rights. Reference herein to any
specific commercial product, process, or service by trade name,
trademark, manufacturer, or otherwise, does not necessarily constitute
or imply its endorsement, recommendation, or favoring by the United
States Government, any agency thereof or any of their contractors or
subconractors. The views and opinions expressed herein do not
necessarily state or reflect those of the United States Government, any
agency thereof or any of their contractors or subcontractors.
SAND964217
Unlimited Release
Printed May 1996
SURFACE CHEMKIN-I11
:
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
Distribution
Category UC-405
This 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.
3
ACKNOWLEDGMENTS
The development of SURFACE CHEMKIN-I11 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-111 was supported
in
part
by a Sandia National Laboratories Cooperative Research and Development agreement (CRADA) with
SEMATECH.
4
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of
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document
may
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