Analysis, uncertainty quantification, validation, optimization and reduction of detailed combustion mechanism for practical use of Smart Energy Carriers

Institute of Chemistry, Eötvös Loránd University (ELTE), Budapest, Hungary

Scope

Combustion phenomena can be interpreted by detailed kinetic reaction mechanisms consisting of several hundreds or even thousands of reaction steps. It may be important to determine the key reaction steps that drive the overall reactivity of the chemical system or the production of key species. It may also be necessary to include the chemical mechanism within a larger model describing, for example, a reactive flow problem. In this case the smallest version of the mechanism describing key kinetic features may be required in order to meet the limitations of the computational requirements. Mechanism reduction techniques can identify the core reactions in a large mechanism and the application of reduced mechanisms may speed up the simulations, allowing engineering optimisations. It may also be important to determine the predictability of any model which incorporates the chemical mechanism, and therefore to assess the confidence that can be placed in simulation results. Uncertainty analysis allows the calculation of the uncertainty of simulation results based on the users’ best knowledge of the input parameters, potentially putting an error bar on model predictions. Sensitivity analysis can provide the subsequent identification of the most important parameters driving model uncertainty. These methods can form a key part of the process of model evaluation and improvement.

The training school consists of morning lectures and afternoon hands-on computer practice sessions. The morning lectures will discuss the theory, while the methods could be used by computer codes. The trainees are requested of bring with them a Windows laptop with all the codes preinstalled. The discussed codes are freewares, but the trainees have to get a prior permission from the authors of the codes. Features of these codes will be demonstrated on a series of examples.

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