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

1. Kinetic Mechanisms
1.a Ab initio calculations for pyrolysis and combustion systems
1.aa Thermodynamic properties estimation
1.aaa Rate rules and reaction classes
1.b Automatic generation of complex reaction mechanisms
1.c Pyrolysis
1.d Combustion
1.e Feed characterization and surrogates fuels
2. Numerical methods, model validation, and industrial applications
2.a Numerical modelling of reacting systems
2.b Design of experiments and parameter estimations
2.c Model reduction and lumping procedures
2.d Model validation and curve matching
2.e Thermal Process Dynamics
2.f On line control, optimization and data reconciliation

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