This book describes the reactive chemistry of minor pollutants within extensively validated detailed mechanisms for traditional fuels, and also for innovative surrogates, describing the complex chemistry of new, environmentally important bio-fuels.

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.

Focuses on the theory and computation of elementary reactions to match and accurately represent the chemical complexity of modern fuels Explores chemical kinetic modeling of combustion to provide an essential tool in understanding current fuels and engine systems Written by experienced researchers in the field of chemical kinetics of combustion to ensure detailed an accurate explanations of methods, concepts and approaches

Autorentext

Dr. Frédérique Battin-Leclerc is the head of the Kinetics of Combustion team of LRGP-Nancy. She joined CNRS in Nancy just after getting her PhD (1990) from INPL-Nancy (France) and was a post-doctoral fellow at AEA Technology (England) and NOAA (USA). Her research interest is the development of detailed kinetic mechanisms for gas-phase reactions, with emphasis on the combustion of the components of transportation fuels. She was awarded an ERC Advanced Researcher Grant (Clean-ICE - Detailed chemical kinetic models for cleaner internal combustion engines) and a CNRS silver medal.

Professor John M. Simmie was the founder and first Director of the Combustion Chemistry Centre in NUI Galway, Ireland. Now retired, he has lately been exploring the chemistries of furanic compounds which have the potential of being used as platform chemicals or biofuels, by computational quantum chemical methods. A native of Argentina, John lived both there and in neighbouring Uruguay. Before his appointment in NUIG he was awarded a D. Phil. from the University of Sussex (England) and was a post-doctoral fellow at the Universities of Calgary (Canada) and Oxford (England).

Doctor Edward Blurock received his doctorate in computational chemistry from Prof. Warren Hehre from the University of California, Irvine in 1983. From 1988 to 2000, he worked at Research Institute of Symbolic Computation in computer-aided organic synthesis which leads to the development of the automatic reaction generator, REACTION. In addition, he applied artificial intelligence and machine learning techniques to quality control in industrial processes. From 2000 to 2010 he worked at Lund University in Sweden and continued the development of detailed modeling of the oxidation of large hydrocarbons and of advanced tabulation combustion models. Current research is focused on applying artificial intelligence, machine learning and other advanced modeling techniques tothe field combustion modeling.

Inhalt
1.Introduction,- PART I.- 2.Modeling combustion with detailed kinetic mechanisms.- 3.Automatic generation of detailed mechanisms.- 4.Specificities related to detailed kinetic models for the combustion of oxygenated fuel components.- 5.Multistep kinetic model of biomass pyrolysis.- PART II.- 6.Speciation in shock tubes.- 7.Rapid compression machines.- 8.Jet-stirred reactors.- 9.Tubular flow reactors.- 10.Flame studies of oxygenated hydrocarbons.- PART III.- 11.Formation and characterization of polyaromatic hydrocarbons.- 12.Laser diagnostics for selective and quantitative measurement of PAHs and soot.- 13.Characterization of soot .- 14.An Advanced Multi-Sectional Method for Particulate Matter Modeling in Flames.- 15.Modelling soot formation: model of particle formation.- PART IV.- 16.Investigation and improvement of reaction mechanisms using sensitivity analysis and optimization.- 17.Mechanism reduction to skeletal form and species lumping.- 18.Time Scale Splitting Based Mechanism Reduction.- 19.Storage of chemical kinetic information.- PART V.- 20.Calculation of molecular thermochemical data and their availability in databases.- 21.Statistical rate theory in combustion: An operational approach.- 22.Primary products and branching ratios for combustion multi-channel bimolecular reactions from crossed molecular beam studies.- 23.Kinetic studies of elementary chemical steps with relevance in combustion and environmental chemistry.- 24.Shock-tube studies of combustion-relevant elementary chemical steps and sub-Mechanisms.