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One of the most important and difficult parts of constructing amultidimensional numerical simulation of flame acceleration anddeflagration-to-detonation transition (DDT) in a reacting flow is finding areliable and affordable model of the chemical and diffusive properties. Forsimulations of realistic scenarios, full detailed chemical models arecomputationally prohibitive. In addition, they are usually inaccurate forhigh-temperature and high-pressure shock-laden flows. This paper presents ageneral approach for developing an automated procedure to determine thereaction parameters for a simplified chemical-diffusive model to simulate flameacceleration and DDT in stoichiometric methane-air and ethylene-oxygenmixtures. The procedure uses a combination of a genetic algorithm andNelder-Mead optimization scheme to find the optimal reaction parameters for areaction rate based on an Arrhenius form for conversion of reactants toproducts. The model finds six optimal reaction parameters that reproduce sixtarget flame and detonation properties. Results from the optimization procedureshow that the optimal reaction parameters, when used in 1-D reactiveNavier-Stokes simulations, closely reproduce the target flame and detonationproperties for the stoichiometric methane-air and ethylene-oxygen mixtures.When the reaction parameters are used as input in a 2-D simulation of flameacceleration and DDT in an obstacle-laden channel containing stoichiometricmethane-air, the simulation results closely follow the transition to detonationobserved in experiments. This automated procedure for finding parameters for aproposed reaction model makes it possible to simulate the behavior of flamesand detonations in large, complex scenarios, which would otherwise be anincalculable problem.

Chemical-Diffusive Models for Flame Acceleration and Transition to Detonation: Genetic Algorithm and Optimization Procedure