Refine
Document Type
- Doctoral thesis (1)
Has Fulltext
- yes (1)
Is part of the Bibliography
- no (1)
Year of publication
- 2022 (1)
Language
- English (1)
Keywords
- IUPAC nomenclature (1) (remove)
Institute
Development of a hierarchically detailed chemical reaction mechanism from C₃ to C₅ hydrocarbons
(2022)
The oxidation of fuel molecules can be described by using a reaction mechanism, a tool that combines thermodynamic and transport properties with reaction rates to predict the behavior and sub-products at different temperatures, pressures and equivalence ratios. A detailed reaction mechanism helps to understand the fuel-specific pollutant formation process. The aim of this doctoral thesis is to generate a hierarchically-detailed chemical reaction mechanism from C3 to C5 hydrocarbons that can be used to understand the reaction decomposition pathways for different fuels at high temperature regime, e.g. propene, propane, butane isomers, butene isomers and pentene isomers. A new nomenclature based in the IUPAC rules, has been developed and implemented as part of this work. The naming follows the order of priority for choosing a principal characteristic group. These naming rules and some examples are explained here. As starting point for this investigation, the chemical model presented in Schenk et al. (2013) has been used. Thermodynamic data for sensitive species from C3 chemistry were revised and updated. Updates in reaction rates for n-butane (C4H10) and iso-butane (C4H10-Me2) are shown. The chemistry of the butene (C4H8) isomers have been revised and a correction taking into account the H-atom allyl abstraction is implemented. Laminar flame speeds and ignition delay times for the different isomers are presented and discussed together with experiments in similar conditions for burner-stabilized flame for the three butene and butane isomers.
The high-temperature chemistry for branched and linear C5H10 species is implemented in the model. 2-Methyl-2-butene (C5H10-D2Me2) is the most interesting isomer because 9 of its 10 C-H atoms are in allylic position and it is compared to n-Pentane as an example of a linear molecule. The validation of a burner-stabilized flame, ignition delay time, and laminar flame speed experiments for these fuels are presented and discussed. The compilation strategy was used and it aims to continuously increase the number and type of targets for mechanism validation.