Surface Chemkin (version 3. 7): A Fortran package for analyzing heterogeneous chemical kinetics at a solid-surface-gas-phase interface
- Sandia National Labs., Albuquerque, NM (USA)
- Sandia National Labs., Livermore, CA (USA)
Chapter 2 introduces the formalism developed to describe surface chemistry behavior. Unlike for gas-phase chemistry, where much software has been written to analyze mass-action kinetics and chemically reacting flow, elementary heterogeneous reactions are nowhere else (to our knowledge) treated with the generality provided in this package. For the treatment we first had to define a systematic convention to translate heterogeneous reaction ideas into a form that was amenable to efficient computation. Chapter 3 is a compendium of important equations in heterogeneous chemical kinetics. Many of the equations are simply definitions; but, in any case, derivations are either sketchy or not given. Although some readers will find many of the equations quite familiar, we find it useful to have them stated concisely in one document. For most equations, the package contains a subroutine that, when given the variables on the right-hand side, returns the variable on the left. Below some of the equation numbers is stated (in brackets) the name of the subroutine that provides information about that equation. Chapter 4 explains the mechanics of using these software packages and describes the job-control logic for running a typical problem. Chapter 5 explains the Surface Chemkin Interpreter and how to set up the required symbolic input to define a reaction mechanism. We have allowed the possibility of including multiple site types and multiple mixtures of bulk species. Each site type and bulk mixture may contain several species. Therefore, the data structures needed to refer to the phases and the species can be complex. Chapter 6 provides detailed information on the computational data structures that we use to refer to phases and species in each phase. Chapters 7 and 8 describe the Surface Subroutine Library, Chapter 7 being composed of short descriptions for quick reference and Chapter 8 explaining the input and output in the call sequence. 15 figs., 5 tabs.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (USA); Sandia National Labs., Livermore, CA (USA)
- Sponsoring Organization:
- USDOE; USDOE, Washington, DC (USA)
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 5692992
- Report Number(s):
- SAND-90-8003; ON: DE91010840
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
CHEMICAL REACTION KINETICS
S CODES
ARRHENIUS EQUATION
CHEMICAL VAPOR DEPOSITION
COMBUSTION KINETICS
HETEROGENEOUS CATALYSIS
INTERFACES
SURFACE PROPERTIES
CATALYSIS
CHEMICAL COATING
COMPUTER CODES
DEPOSITION
EQUATIONS
KINETICS
REACTION KINETICS
SURFACE COATING
990200* - Mathematics & Computers