A robust optimization scheme, known as rkmGen, for reaction rate parameter estimation has been developed for the generation of reduced kinetics models of practical interest for reactive flow simulations. It employs a stochastic optimization algorithm known as simulated annealing (SA), and is implemented in C++ and coupled with Cantera, a chemical kinetics software package, to automate the reduced kinetic mechanism generation process. Reaction rate parameters in reduced order models can be estimated by optimizing against target data generated from a detailed model or by experiment. Target data may be of several different kinds: ignition delay time, blow-out time, laminar flame speed, species time-history profiles, and species reactivity profiles. The software allows for simultaneous optimization against multiple target data sets over a wide range of temperatures, pressures, and equivalence ratios. In this paper, a detailed description of the optimization strategy used for the reaction parameter estimation is provided. To illustrate the performance of the software for reduced kinetic mechanism development, a number of test cases for various fuels were used: one-step, three-step, and four-step global reduced kinetic models for ethylene, Jet-A and methane, respectively, and a 50 step semiglobal reduced kinetic model for methane. The 50 step semiglobal reduced kinetic model was implemented in the Star*CCM+ commercial CFD code to simulate Sandia Flame D using laminar flamelet libraries and compared with the experimental data. Simulations were also performed with the GRI3.0 mechanism for comparisons.
Optimization of Reduced Kinetic Models for Reactive Flow Simulations
Columbia, MD 21045
Contributed by the Combustion and Fuels Committee of ASME for publication in the JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER. Manuscript received July 8, 2013; final manuscript received August 6, 2013; published online October 21, 2013. Editor: David Wisler.
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Gokulakrishnan, P., Joklik, R., Viehe, D., Trettel, A., Gonzalez-Juez, E., and Klassen, M. (October 21, 2013). "Optimization of Reduced Kinetic Models for Reactive Flow Simulations." ASME. J. Eng. Gas Turbines Power. January 2014; 136(1): 011503. https://doi.org/10.1115/1.4025265
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