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.
1. Introduction - p. xxiii 2. Part I: Kinetic Mechanisms - p. xxviii 3. Chapter 1: Thermochemistry - p. xxviii 4. Abstract - p. 3 5. 1 Introduction - p. 3 6. 2 An overview of some relevant thermochemical conventions - p. 6 7. 3 The expression of uncertainty in thermochemistry - p. 18 8. 4 An overview of relevant thermochemical quantities - p. 21 9. 5 A brief history of thermochemistry, and an overview of traditional tabulations - p. 60 10. 6 A brief overview of theoretical approaches to thermochemistry - p. 66 11. 7 Group additivity (GA) approach to thermochemistry - p. 79 12. 8 Active Thermochemical Tables - p. 80 13. 9 Representation of thermochemical parameters via polynomials - p. 83 14. 10 Conclusions - p. 90 15. Acknowledgments - p. 91 16. Chapter 2: Ab initio kinetics for pyrolysis and combustion systems - p. 114 17. Chapter 3: Shock tube techniques for kinetic target data to improve reaction models - p. 167 18. Chapter 4: Rate rules and reaction classes - p. 202 19. Chapter 5: Automatic generation of reaction mechanisms - p. 257 20. Chapter 6: Kinetic modeling of the pyrolysis chemistry of fossil and alternative feedstocks - p. 294 21. Chapter 7: Detailed kinetics of fossil and renewable fuel combustion - p. 362 22. Chapter 8: Experiments for kinetic mechanism assessment - p. 443 23. Chapter 9: Detailed feedstock characterization for pyrolysis process - p. 471 24. Chapter 10: Surrogate fuels and combustion characteristics of liquid transportation fuels - p. 511 25. Chapter 11: Detailed Kinetic Mechanisms of Pollutant Formation in Combustion Processes - p. 602 26. Chapter 12: Detailed kinetic mechanisms of PAH and soot formation - p. 645 27. Part II: Numerical Methods and Model Validation - p. 672 28. Chapter 13: Numerical modeling of reacting systems with detailed kinetic mechanisms - p. 672 29. Chapter 14: Uncertainty quantification and minimization - p. 721 30. Chapter 15: Addressing the complexity of combustion kinetics: Data management and automatic model validation - p. 762 31. Chapter 16: Model reduction and lumping procedures - p. 798 32. Part III: Industrial Applications - p. 827 33. Chapter 17: Coil design for optimal ethylene yields - p. 827 34. Chapter 18: Model predictive control and dynamic real-time optimization of steam cracking units - p. 872 35. Chapter 19: Introducing chemical kinetics into Large Eddy Simulation of turbulent reacting flows - p. 897 36. Chapter 20: Burners for reformers and cracking furnaces - p. 936 37. Index - p. 985
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.
1. Introduction - p. xxiii 2. Part I: Kinetic Mechanisms - p. xxviii 3. Chapter 1: Thermochemistry - p. xxviii 4. Abstract - p. 3 5. 1 Introduction - p. 3 6. 2 An overview of some relevant thermochemical conventions - p. 6 7. 3 The expression of uncertainty in thermochemistry - p. 18 8. 4 An overview of relevant thermochemical quantities - p. 21 9. 5 A brief history of thermochemistry, and an overview of traditional tabulations - p. 60 10. 6 A brief overview of theoretical approaches to thermochemistry - p. 66 11. 7 Group additivity (GA) approach to thermochemistry - p. 79 12. 8 Active Thermochemical Tables - p. 80 13. 9 Representation of thermochemical parameters via polynomials - p. 83 14. 10 Conclusions - p. 90 15. Acknowledgments - p. 91 16. Chapter 2: Ab initio kinetics for pyrolysis and combustion systems - p. 114 17. Chapter 3: Shock tube techniques for kinetic target data to improve reaction models - p. 167 18. Chapter 4: Rate rules and reaction classes - p. 202 19. Chapter 5: Automatic generation of reaction mechanisms - p. 257 20. Chapter 6: Kinetic modeling of the pyrolysis chemistry of fossil and alternative feedstocks - p. 294 21. Chapter 7: Detailed kinetics of fossil and renewable fuel combustion - p. 362 22. Chapter 8: Experiments for kinetic mechanism assessment - p. 443 23. Chapter 9: Detailed feedstock characterization for pyrolysis process - p. 471 24. Chapter 10: Surrogate fuels and combustion characteristics of liquid transportation fuels - p. 511 25. Chapter 11: Detailed Kinetic Mechanisms of Pollutant Formation in Combustion Processes - p. 602 26. Chapter 12: Detailed kinetic mechanisms of PAH and soot formation - p. 645 27. Part II: Numerical Methods and Model Validation - p. 672 28. Chapter 13: Numerical modeling of reacting systems with detailed kinetic mechanisms - p. 672 29. Chapter 14: Uncertainty quantification and minimization - p. 721 30. Chapter 15: Addressing the complexity of combustion kinetics: Data management and automatic model validation - p. 762 31. Chapter 16: Model reduction and lumping procedures - p. 798 32. Part III: Industrial Applications - p. 827 33. Chapter 17: Coil design for optimal ethylene yields - p. 827 34. Chapter 18: Model predictive control and dynamic real-time optimization of steam cracking units - p. 872 35. Chapter 19: Introducing chemical kinetics into Large Eddy Simulation of turbulent reacting flows - p. 897 36. Chapter 20: Burners for reformers and cracking furnaces - p. 936 37. Index - p. 985
