Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45

Part I: Kinetic Mechanisms

1. Thermochemistry

by Branko Ruscic, David H. Bross

2. Ab initio kinetics for pyrolysis and combustion systems

by Stephen J. Klippenstein, Carlo Cavallotti

3. Shock tube techniques for kinetic target data to improve reaction models

by Shengkai Wang, David F. Davidson, Ronald K. Hanson

4. Rate rules and reaction classes

by Kun Wang, Anthony M. Dean

5. Automatic generation of reaction mechanisms

by William H. Green

6. Kinetic modeling of the pyrolysis chemistry of fossil and alternative feedstocks

by Kevin Van Geem

7. Detailed kinetics of fossil and renewable fuel combustion

by Charles K. Westbrook, Henry J. Curran

8.  Experiments for kinetic mechanism assessment

by Philippe Dagaut

9. Detailed feedstock characterization for pyrolysis process

by Eliseo Ranzi, Sauro Pierucci, Mario Dente, Marco van Goethem, Eric Wagner

10. Surrogate fuels and combustion characteristics of liquid transportation fuels

by Stephen Dooley, Sang Hee Won, Frederick L. Dryer

11. Detailed Kinetic Mechanisms of Pollutant Formation in Combustion Processes

by Peter Glarborg

12. Detailed kinetic mechanisms of PAH and soot formation

by Andrea D’Anna, Mariano Sirignano

Part II: Numerical Methods and Model Validation

13. Numerical modeling of reacting systems with detailed kinetic mechanisms

by Alberto Cuoci

14. Uncertainty quantification and mnimization

by Hai Wang

15. Addressing the complexity of combustion kinetics: Data management and automatic model validation

by Matteo Pelucchi, Alessandro Stagni, Tiziano Faravelli

16. Model reduction and lumping procedures

by Perrine Pepiot, Liming Cai, Heinz Pitsch

Part III: Industrial Applications

17. Coil design for optimal ethylene yields

by Marco van Goethem, Peter Oud, Jelle-Gerard Wijnja, Rajaram Ramesh

18. Model predictive control and dynamic real-time optimization of steam cracking units

by Francesco Rossi, Maurizio Rovaglio, Flavio Manenti

19. Introducing chemical kinetics into large eddy simulation of turbulent reacting flows

by Eleonore Riber, B

20. Burners for reformers and cracking furnaces

by Charles E. Baukal, Mark Vaccari, Michael G. Claxton

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

Chemical, mechanical, energy, process, process system, and environmental engineers, PhD students, and researchers