A detailed chemical kinetic reaction mechanism is used to study the oxidation of n-heptane under several classes of conditions. Experimental results from ignition behind reflected shock waves and in a rapid compression machine were used to develop and validate the reaction mechanism at relatively high temperatures, while data from a continuously stirred tank reactor (cstr) were used to refine the low temperature portions of the reaction mechanism. In addition to the detailed kinetic modeling, a global or lumped kinetic mechanism was used to study the same experimental results. The lumped model was able to identify key reactions and reaction paths that were most sensitive in each experimental regime and provide important guidance for the detailed modeling effort. In each set of experiments, a region of negative temperature coefficient (NTC) was observed. Variation in pressure from 5 to 40 bars were found to change the temperature range over which the NTC region occurred. Both the lumped and detailed kinetic models reproduced the measured results in each type of experiments, including the features of the NTC region, and the specific elementary reactions and reaction paths responsible for this behavior were identified and rate expressions for these reactions were determined.

The primary reference fuels n-heptane and iso-octane and their mixtures are used as a measure of the tendency of a given automotive fuel to cause knocking or pre-ignition in an internal combustion engine. Consequently, many experimental studies have been performed on these hydrocarbons in an attempt to better understand their oxidation. Shock tube studies at high temperature and pressure have been performed. Low temperature studies, in which species concentration profiles of primary, intermediate and final products, have been carried out using jet stirred flow reactors. In addition, experiments have been performed in CFR engines and fundamental features of n-heptane autoignition have been observed using a rapid compression machine. A detailed chemical kinetic reaction mechanism is employed here to study the oxidation of both fuels. Computed results are compared with experimental data obtained in the High Pressure Turbulent Flow Reactor at Princeton University.

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This overview compiles the on-going research in Europe to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels. Focus is given to the formation of a large number of hazardous minor pollutants and the inability of current combustion models to predict the formation of minor products such as alkenes, dienes, aromatics, aldehydes and soot nano-particles which have a deleterious impact on both the environment and on human health. Cleaner Combustion describes, at a fundamental level, the reactive chemistry of minor pollutants within extensively validated detailed mechanisms for traditional fuels, but also innovative surrogates, describing the complex chemistry of new environmentally important bio-fuels. Divided into five sections, a broad yet detailed coverage of related research is provided. Beginning with the development of detailed kinetic mechanisms, chapters go on to explore techniques to obtain reliable experimental data, soot and polycyclic aromatic hydrocarbons, mechanism reduction and uncertainty analysis, and elementary reactions. This comprehensive coverage of current research provides a solid foundation for researchers, managers, policy makers and industry operators working in or developing this innovative and globally relevant field.

Controlled fires are beneficial for the generation of heat and power while uncontrolled fires, like fire incidents and wildfires, are detrimental and can cause enormous material damage and human suffering. This edited book presents the state-of-the-art of modeling and numerical simulation of the important transport phenomena in fires. It describes how computational procedures can be used in analysis and design of fire protection and fire safety. Computational fluid dynamics, turbulence modeling, combustion, soot formation, thermal radiation modeling are demonstrated and applied to pool fires, flame spread, wildfires, fires in buildings and other examples.