CHEMKIN-III: A FORTRAN CHEMICAL KINETICS PACKAGE FOR THE ANALYSIS OF GAS-PHASE CHEMICAL AND PLASMA KINETICS Robert J. Rupley, and Ellen Meeks Thermal and Plasma Processes Department and James A. Miller Combustion Chemistry Department Sandia National Laboratories Livermore, CA ABSTRACT.

Quick Links • • • • CHEMKIN-CFD is a plug-in chemistry solver that can be linked to other computational software packages, such as ANSYS’ FLUENT CFD software, to add accuracy, speed and stability to calculations using finite-rate, multi-step reaction kinetics. Detailed reaction kinetics are frequently required to represent combustion and materials process reactions accurately. Such accuracy typically means use of multi-step reaction kinetics. However, using detailed kinetics often causes problems for other software simulation packages, because of computational stiffness, where small changes in one variable may cause large changes in another. In the past, stiff chemistry simulations were characterized by long computational times and unstable solutions that often did not converge.

CHEMKIN-CFD tackles these challenges through advanced and more accurate numerical methods, allowing you to incorporate more detailed kinetics descriptions into your simulations. CHEMKIN-CFD brings the chemistry-solving speed and accuracy of to other simulation environments, providing solution stability and remarkable reductions in computation time, compared to embedded chemistry solvers. Recently the CHEMKIN-CFD speed of calculation has also been even further improved, as shown in the figure below, where a speed increase of up to a factor of five has been observed compared to previous versions of CHEMKIN‑CFD. Furthermore, a major breakthrough in the underlying technology of CHEMKIN-CFD ensures computation times are nearly linear with species count.

Since the computational performance benefit increases with the size of the mechanism, the use of fully detailed or skeletal chemistry is now practical in a commercial engine development cycle. Mechanisms Included with CHEMKIN-CFD for ANSYS FLUENT.

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• sb2c (readout of senkin binaries) • pb2c (readout of premix binaries) • rxnc (senkin contribution analysis) • sbrest (REST format readout of senkin binaries) • sbhmix (isoenthalpic mixing of senkin REST format files) • sbliq (vaporization/mixing of liquid into a senkin REST format file) • findth (search for thermodynamic data) The senkin codes have been extended with ICEN (Internal Combustion Engine), CGME (Core-gas model for rapid compression machines), PRGV (Programmed volume change), and PRGT (Programmed temperature change) codes. The package is base on the CHEMKIN-II v. 4.5 (Release: Jan. 1995) source codes.