Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion Computer Aided Chemical Engineering Series

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.

Part I: Kinetic Mechanisms 1. Thermochemistry Branko Ruscic, David H. Bross 2. Ab initio kinetics for pyrolysis and combustion systems Stephen J. Klippenstein, Carlo Cavallotti 3. Shock tube techniques for kinetic target data to improve reaction models Shengkai Wang, David F. Davidson, Ronald K. Hanson 4. Rate rules and reaction classes Kun Wang, Anthony M. Dean 5. Automatic generation of reaction mechanisms William H. Green 6. Kinetic modeling of the pyrolysis chemistry of fossil and alternative feedstocks Kevin Van Geem 7. Detailed kinetics of fossil and renewable fuel combustion Charles K. Westbrook, Henry J. Curran 8.  Experiments for kinetic mechanism assessment Philippe Dagaut 9. Detailed feedstock characterization for pyrolysis process Eliseo Ranzi, Sauro Pierucci, Mario Dente, Marco van Goethem, Eric Wagner 10. Surrogate fuels and combustion characteristics of liquid transportation fuels Stephen Dooley, Sang Hee Won, Frederick L. Dryer 11. Detailed Kinetic Mechanisms of Pollutant Formation in Combustion Processes Peter Glarborg 12. Detailed kinetic mechanisms of PAH and soot formation Andrea D’Anna, Mariano Sirignano

Part II: Numerical Methods and Model Validation 13. Numerical modeling of reacting systems with detailed kinetic mechanisms Alberto Cuoci 14. Uncertainty quantification and mnimization Hai Wang 15. Addressing the complexity of combustion kinetics: Data management and automatic model validation Matteo Pelucchi, Alessandro Stagni, Tiziano Faravelli 16. Model reduction and lumping procedures Perrine Pepiot, Liming Cai, Heinz Pitsch

Part III: Industrial Applications 17. Coil design for optimal ethylene yields Marco van Goethem, Peter Oud, Jelle-Gerard Wijnja, Rajaram Ramesh 18. Model predictive control and dynamic real-time optimization of steam cracking units Francesco Rossi, Maurizio Rovaglio, Flavio Manenti 19. Introducing chemical kinetics into large eddy simulation of turbulent reacting flows Eleonore Riber, B 20. Burners for reformers and cracking furnaces Charles E. Baukal, Mark Vaccari, Michael G. Claxton

Chemical, mechanical, energy, process, process systems, environmental engineers, PhD students, and researchers.

• 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