Surface Chemkin (Version 3.7): A Fortran Package for Analyzing Heterogeneous Chemical Kinetics at a Solid-Surface—Gas-Phase Interface

Technical Report · Tue Jul 31 20:00:00 EDT 1990

DOI:https://doi.org/10.2172/5692992· OSTI ID:5692992

Coltrin, Michael E. ^[1]; Kee, Robert J. ^[2]; Rupley, Fran M. ^[2]

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1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)

This document is the user’s manual for the Surface Chemkin package. Together with the Chemkin-II package, 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 an elementary, user-specified chemical reaction mechanism. One output from the Interpreter is a data file that forms a fink to the Surface Subroutine Library, which is a collection of about fifty modular Fortran subroutines that may be called from a user’s application code to return information on chemical production rates and thermodynamic properties.

• Research Organization: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); Defense Advanced Research Projects Agency (DARPA)
• DOE Contract Number: AC04-76DP00789
• OSTI ID: 5692992
• Report Number(s): SAND--90-8003; ON: DE91010840
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
990200* -- Mathematics & Computers
ARRHENIUS EQUATION
CATALYSIS
CHEMICAL COATING
CHEMICAL REACTION KINETICS
CHEMICAL VAPOR DEPOSITION
COMBUSTION KINETICS
COMPUTER CODES
DEPOSITION
EQUATIONS
HETEROGENEOUS CATALYSIS
INTERFACES
KINETICS
REACTION KINETICS
S CODES
SURFACE COATING
SURFACE PROPERTIES