Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion

Tiziano Faravelli (Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano) is highly experienced in kinetics and computational fluid dynamics modeling. He also works on integration of lumped kinetic models in CFD codes for detailed studies of reactive environments. He is the author of more than 200 peer-reviewed papers on the topic and is the Leader of the CRECK Modeling Group at Politecnico di Milano (http://creckmodeling.chem.polimi.it). Flavio Manenti (Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano) is experienced in chemical process simulations for design and operational purposes. He developed AG2S™ technology for thermal conversion of CO2 and codeveloped BzzMath library. He is the author of peer-reviewed papers and books on the topic and is the President of the Computer Aided Process Engineering (CAPE) Working Party at the European Federation of Chemical Engineering. Eliseo Ranzi (Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano) is highly experienced in kinetic modeling of complex reaction systems, including pyrolysis, gasification, and combustion. He has authored many peer-reviewed papers on the topic. Notably, he also developed SPYRO package, which nowadays is commercialized by Pyrotec-Technip NL for industrial crackers.

• Part I: Kinetic Mechanisms1. ThermochemistryBranko Ruscic, David H. Bross2. Ab initio kinetics for pyrolysis and combustion systemsStephen J. Klippenstein, Carlo Cavallotti3. Shock tube techniques for kinetic target data to improve reaction modelsShengkai Wang, David F. Davidson, Ronald K. Hanson4. Rate rules and reaction classesKun Wang, Anthony M. Dean5. Automatic generation of reaction mechanismsWilliam H. Green6. Kinetic modeling of the pyrolysis chemistry of fossil and alternative feedstocksKevin Van Geem7. Detailed kinetics of fossil and renewable fuel combustionCharles K. Westbrook, Henry J. Curran8.  Experiments for kinetic mechanism assessmentPhilippe Dagaut9. Detailed feedstock characterization for pyrolysis processEliseo Ranzi, Sauro Pierucci, Mario Dente, Marco van Goethem, Eric Wagner10. Surrogate fuels and combustion characteristics of liquid transportation fuelsStephen Dooley, Sang Hee Won, Frederick L. Dryer11. Detailed Kinetic Mechanisms of Pollutant Formation in Combustion ProcessesPeter Glarborg12. Detailed kinetic mechanisms of PAH and soot formationAndrea D’Anna, Mariano SirignanoPart II: Numerical Methods and Model Validation13. Numerical modeling of reacting systems with detailed kinetic mechanismsAlberto Cuoci14. Uncertainty quantification and mnimizationHai Wang15. Addressing the complexity of combustion kinetics: Data management and automatic model validationMatteo Pelucchi, Alessandro Stagni, Tiziano Faravelli16. Model reduction and lumping proceduresPerrine Pepiot, Liming Cai, Heinz PitschPart III: Industrial Applications17. Coil design for optimal ethylene yieldsMarco van Goethem, Peter Oud, Jelle-Gerard Wijnja, Rajaram Ramesh18. Model predictive control and dynamic real-time optimization of steam cracking unitsFrancesco Rossi, Maurizio Rovaglio, Flavio Manenti19. Introducing chemical kinetics into large eddy simulation of turbulent reacting flowsEleonore Riber, B 20. Burners for reformers and cracking furnacesCharles E. Baukal, Mark Vaccari, Michael G. Claxton