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The reactions involving aromatic hydrocarbons play a crucial role in the combustion chemistry for the formation and growth of polyaromatic hydrocarbons (PAHs). In this work, the thermal decomposition of the single ring aromatics benzene, phenyl and ortho-benzyne have been investigated behind reflected shock waves by using a sensitive detection technique - Atomic Resonance Absorption Spectroscopy (ARAS).The unimolecular decomposition of ortho-benzyne was investigated behind reflected shock waves by taking 1,2-diiodobenzene as the thermal source. The initial concentration of ortho-benzyne was determined in situ with I-ARAS. Simultaneously, the progress of reaction was monitored by measuring the produced H atoms with H-ARAS. By reproducing the experimental H atom concentration time profiles, a two channel decomposition model of ortho-benzyne was developed.By investigating the thermal decomposition of phenyl and benzene, a complete detailed chemical reaction model was elaborated which is able to capture the measured H atom concentration profiles over the whole investigated parameter range.Thus, the present work may contribute to a better understanding and describing of high temperature combustion of aromates which are considered as major soot precursors.
Unimolecular dissociation reactions of small molecules were investigated. The thermal decomposition of N2O was investigated in a detailed way. By using the methods of shock waves and adiabatic compression the reaction was studied between 1200 and 2500K. All experimental results which describe a variation of the low pressure limiting rate of about eleven orders of magnitude, are in good agreement. This example and others were selected for a detailed theoretical analysis of unimolecular reactions of three- and four-atomic molecules. For shock tube experiments up to about 1000 atmospheres, a shock tube with 70 mm internal diameter was constructed and put into operation. Driving pressures up to about 200 atmospheres were used for experiments on N2O- and N2H4- decomposition, which gave data on the high pressure limiting rate of both dissociations.
Because of needs for understanding the chemical kinetic mechanism in chlorocarbon molecule incineration, we have recently completed studies on the thermal decompositions of COCl2, CH3Cl, CH2Cl2, CCl4, and CF3 Cl. The shock tube technique combined with atomic resonance absorption spectrometry (ARAS), as applied to Cl atoms, has been used to obtain absolute rate data for these reactions. In all cases, the decompositions are nearly in the second-order regime. Theoretical calculations, using the Troe formalism, have been performed. In these calculations, both the threshold energies for decomposition, E{sub o}, and the energy transferred per down collision, [Delta]E{sub down}, are varied parametrically for best fitting to the data. The latter quantity determines the collisional deactivation efficiency factor, [beta]{sub c}.
Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows
This thesis investigates the combustion chemistry of cyclohexane, methylcyclohexane, and ethylcyclohexane on the basis of state-of-the-art synchrotron radiation photoionization mass spectrometry experiments, quantum chemistry calculations, and extensive kinetic modeling. It explores the initial decomposition mechanism and distribution of the intermediates, proposes a novel formation mechanism of aromatics, and develops a detailed kinetic model to predict the three cycloalkanes’ combustion properties under a wide range of conditions. Accordingly, the thesis provides an essential basis for studying much more complex cycloalkanes in transport fuels and has applications in engine and fuel design, as well as emission control.