• Título: Kinetic Modelling Study of Two-Rings Polycyclic Aromatic Hydrocarbons kinetics in pyrolysis and combustion processes
• Autor: Sanclemente Lozano, Mateo
• Publicación original: 2021
• Descripción física: PDF
• Nota general:
  • Colombia
• Notas de reproducción original: Digitalización realizada por la Biblioteca Virtual del Banco de la República (Colombia)
• Notas:
  • Resumen: Abstract: Polyaromatic hydrocarbons (PAHs) are hazardous compounds mainly produced during combustion and pyrolysis processes which also act as precursors for soot formation. The reduction of these air pollutants contributes to mitigate their impact on human health and on the environment. Moreover, the combustion chemistry of PAHs is not yet fully understood due to the vast number of chemical compounds isomers. Consequently, the development of a detailed kinetic mechanism capable of predicting PAH formation is necessary to understand the chemical phenomena behind these pollutants. The work of this thesis aims to systematically study the kinetics of growth, pyrolysis, and oxidation of three different chemical families of two-ring PAHs through the application of rate rules that have been derived for all the different reaction classes by analogy from monocyclic aromatic hydrocarbons (MAH) characterized by the same functional group. The benefit of such an approach allows rate rules based optimization where needed, immediate rate rules revision when theoretical calculations become available. The new model is validated against several experimental data in a wide range of operative conditions in different ideal reactors and 1-D premixed flames. The comparison is performed between the new model predictions, the experimental data, and other kinetic models available in the literature. Firstly, indene decomposition is investigated under pyrolysis conditions in a flow reactor and its formation mechanisms in toluene primary reference fuels (TPFR) with further validations under flame conditions. Then, a detailed study on the reactivity of alphamethylnaphthalene based on new ignition delay times in shock tubes and rapid compression machines and laminar flame speed measurements is performed. The new model demonstrates the strong relation between indene and phenanthrene concentration and corroborates the analogy of characterizing chemical families by the same functional group. Finally, alpha-methylnaphthalene reactivity is predicted by using the application rate rules approach on H-abstraction reactions by OH, HO2, O, and O2 from toluene oxidation. The results shows that indeed kinetic modelling based of the rate rules application within chemical families represents a valid agreement between the simulations and experimental data. Overall, the model cannot satisfactorily predict all the operative conditions reviewed, but through the detailed analysis of the performance is possible to observe the contributions from the updated rates, which can be integrated and extended to further theoretical and experimental investigations. Moreover, further studies should be aimed at overcoming possible limits of the rate rules based optimization approach.
  • © Derechos reservados del autor
  • Colfuturo
• Forma/género: tesis
• Idioma: castellano
• Institución origen: Biblioteca Virtual del Banco de la República
• Encabezamiento de materia:
  • Polycyclic Aromatic Hydrocarbons; Rate rules; Reaction class; Premixed flame; Kinetic modelling; Combustion; Pyrolysis
  • Tecnología; Tecnología / Ingeniería química

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