Surface CHEMKIN (Version 4. 0): A Fortran package for analyzing heterogeneous chemical kinetics at a solid-surface---gas-phase interface
- Sandia National Labs., Albuquerque, NM (United States)
- Sandia National Labs., Livermore, CA (United States)
Heterogeneous reaction at the interface between a solid surface and adjacent gas is central to many chemical processes. Our purpose for developing the software package SURFACE CHEMKIN was motivated by our need to understand the complex surface chemistry in chemical vapor deposition systems involving silicon, silicon nitride, and gallium arsenide. However, we have developed the approach and implemented the software in a general setting. Thus, we expect it will find use in such diverse applications as chemical vapor deposition, chemical etching, combustion of solids, and catalytic processes, and for a wide range of chemical systems. We believe that it provides a powerful capability to help model, understand, and optimize important industrial and research chemical processes. The SURFACE CHEMKIN software is designed to work in conjunction with the CHEMKIN-2 software, which handles the chemical kinetics in the gas phase. It may also be used in conjunction with the Transport Property Package, which provides information about molecular diffusion. Thus, these three packages provide a foundation on which a user can build applications software to analyze gas-phase and heterogeneous chemistry in flowing systems. These packages should not be considered programs'' in the ordinary sense. That is, they are not designed to accept input, solve a particular problem, and report the answer. Instead, they are software tools intended to help a user work efficiently with large systems of chemical reactions and develop Fortran representations of systems of equations that define a particular problem. It is up the user to solve the problem and interpret the answer. 11 refs., 15 figs., 5 tabs.
- Research Organization:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE; USDOD; USDOE, Washington, DC (United States); Department of Defense, Washington, DC (United States)
- DOE Contract Number:
- AC04-76DR00789
- OSTI ID:
- 6128661
- Report Number(s):
- SAND-90-8003B; ON: DE92003583
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CHEMICAL REACTION KINETICS
S CODES
CHEMICAL VAPOR DEPOSITION
COMBUSTION KINETICS
HETEROGENEOUS CATALYSIS
SURFACE PROPERTIES
CATALYSIS
CHEMICAL COATING
COMPUTER CODES
DEPOSITION
KINETICS
REACTION KINETICS
SURFACE COATING
990200* - Mathematics & Computers
400201 - Chemical & Physicochemical Properties