A new method for systematic 1-step chemistry reduction applied to hydrocarbon combustion

We propose a new single-step mechanism for the combustion of arbitrary hydrocarbons and alcohols. Unlike most single-step models, no tabulation is required, as the method builds upon a new analytical description of the thermochemical equilibrium of fuel-oxidizer mixtures including dihydrogen and carbon monoxide-two species usually discarded in one-step descriptions-yielding correct adiabatic temperature. The single-step chemistry includes varying stoichiometric coefficients, ensuring a convergence towards thermochemical equilibrium regardless of the local state. The reaction rate is then carefully adjusted to reproduce accurately premixed flames. To tackle ignition simultaneously, an additional passive scalar advection-diffusion-reaction equation is introduced, with a rate fitted on ignition delays. The scalar then serves as an efficiency to modify the single-step reaction rate in autoignition configurations. The obtained scheme is then validated for a wide range of equivalence ratios on homogeneous reactors, premixed flames, a triple flame, and a counterflow diffusion flame. The new analytical thermochemical equilibrium formulation may also serve in speeding up infinitely fast chemistry calculations.

Alejandro Millán-Merino, Said Taileb, Pierre Boivin. A new method for systematic 1-step chemistry reduction applied to hydrocarbon combustion. Proceedings of the Combustion Institute, Elsevier, 2022, ⟨10.1016/j.proci.2022.08.052⟩. ⟨hal-03825847⟩

Journal: Proceedings of the Combustion Institute

Date de publication: 17-10-2022


Digital object identifier (doi): http://dx.doi.org/10.1016/j.proci.2022.08.052

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