Using SURFACE CHEMKIN to Facilitate the Solution of Problems Involving Complex Heterogeneous Reactions

Tony  McDaniel, Sandia National Labs

The incorporation of detailed surface chemistry into numerical routines for simulating a complex reacting-flow environment is a challenging endeavor. Beside the issue of generating a complete chemical-kinetic description of the process, is the management and manipulation of species, rates, and other pertinent process variables at the code level. SURFACE CHEMKIN was developed to address such issues, and has evolved into a comprehensive tool that facilitates the integration of elementary heterogeneous chemical kinetics into problems involving gas-solid interfaces. SURFACE CHEMKIN is a collection of approximately 70 modular Fortran subroutines that may be called from a user’s application code to return information on chemical production rates and thermodynamic properties. The discussion will include a description of the code-level interface, as well as construction formalisms native to SURFACE CHEMKIN that allow for the treatment of a wide variety of heterogeneous reactions. The utility of this software will be demonstrated via application to two reacting flow problems, the first involving partial oxidation of methane and ethane over platinum in stagnation flow, and the second, low temperature reactions of hydrogen in the presence of carbon monoxide on the surface of a palladium chemresistor in a transient perfectly-stirred reactor.

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