FLUENT and CHEMKIN: Combined Tools for Surface Reactions

For some time, Fluent and Reaction Design have been exploring how best the two companies can provide enhanced modeling by combining the strengths of Fluent's CFD tools with those of CHEMKIN. CHEMKIN is a tool kit for computation and evalua- tion of chemical kinetics. As such, CHEMKIN can augment the chemistry models already provided in FLUENT. While applications like turbulent combustion are already well-addressed by FLUENT's wealth of turbulence-chemistry interaction models, other applications can benefit by the combined application of CHEMKIN and FLUENT.

One such application is the modeling of surface reactions that occur in distributed media such as packed beds or catalytic converters. In these applications, FLUENT's porous media model can be used to provide a good prediction of the overall f low distribution and velocity in the packed bed. By coupling to CHEMKIN, the rate of surface reaction can be computed in each control volume and the resulting species composition can be returned to FLUENT. The user-defined function used has a turbulence-chemistry interaction model (the eddy dissipation concept model – for turbulent zones outside the porous catalytic zone), and can handle arbitrary gas phase and surface mechanisms. The surface treatment can include site balancing and sticking probabilities.

This coupling between FLUENT and CHEMKIN was recently demonstrated in a customized project conducted for a major oil company. In the project, a programming link between FLUENT and CHEMKIN was developed, validated, and provided to them. The resulting integration uses CHEMKIN to solve for the species diffusion to the effective surface area within a packed bed reactor, and allows the coupled tools to compute chemical conversion in the reactor as a function of flow distribution and catalyst concentration.

Fluent and Reaction Design are eager to explore applications where our combined tools can add value for users of Fluent software. Inquiries can be directed to your local Fluent office.

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