http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
Mathematical modelling of gas-phase complex reaction systems
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.
Front Cover; Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion; Copyright; Contents; Contributors; Preface; Introduction; Part I: Kinetic Mechanisms; Chapter 1: Thermochemistry; 1. Introduction; 2. An overview of some relevant thermochemical conventions; 3. The expression of uncertainty in thermochemistry; 4. An overview of relevant thermochemical quantities; 5. A brief history of thermochemistry, and an overview of traditional tabulations; 6. A brief overview of theoretical approaches to thermochemistry
7. Group additivity (GA) approach to thermochemistry8. Active Thermochemical Tables; 9. Representation of thermochemical parameters via polynomials; 10. Conclusions; Acknowledgments; References; Chapter 2: Ab initio kinetics for pyrolysis and combustion systems; 1. Introduction; 2. AI electronic structure theory; 2.1. Single-reference methods; 2.1.1. Density functional theory; 2.1.2. Wave function based methods; 2.1.3. Composite methods; 2.1.4. High-accuracy composite methods; 2.2. Multireference methods; 3. Pressure-independent rate constants: Ab initio TST; 3.1. Radical-molecule reactions
3.1.1. Methodology3.1.1.1. Partition functions; 3.1.1.2. Variational effects; 3.1.1.3. Multiple transition states; 3.1.1.4. Tunneling; 3.1.2. Abstraction; 3.1.3. Beta-scission; 3.1.4. Additions; 3.1.5. Torsions; 3.1.6. Larger molecules; 3.2. Radical-radical reactions; 3.2.1. Methodology overview; 3.2.2. Recombination/addition; 3.2.3. Abstraction/disproportionation; 4. Pressure-dependent rates: The master equation; 4.1. Collisional energy transfer; 4.2. Single-well single-channel reactions; 4.3. Multiple-well multiple-channel reactions; 4.3.1. PAH chemistry
5. Trajectory simulations for exothermic reactions6. Automation; 7. Conclusion; Acknowledgments; References; Chapter 3: Shock tube techniques for kinetic target data to improve reaction models; 1. Introduction; 2. Principles of shock tube operation; 3. Data types of shock tube combustion measurements; 3.1. Ignition delay time; 3.2. Species time-history; 3.3. Fundamental reaction rate constants; 4. Recent advances in shock tube techniques; 4.1. Use of driver inserts to counteract nonidealities in real shock tubes; 4.2. Extending shock tube test times with tailoring and driver geometry
4.3. Constrained-reaction-volume strategy to achieve near-constant-pressure test conditions throughout energetic reaction ... 5. Diagnostic methods; 5.1. Classic methods; 5.2. Laser absorption spectroscopy; 5.3. Recent advances in laser absorption methodologies for shock tube kinetics studies; 5.3.1. Multiwavelength methods and matrix analysis; 5.3.2. Two-color thermometry; 5.3.3. Isotopic labeling; 5.3.4. Rapid laser chirp and cavity ringdown; 5.3.5. Cavity-enhanced absorption spectroscopy; 6. Concluding remarks; Acknowledgments; References; Chapter 4: Rate rules and reaction classes
edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi.
Computer-aided chemical engineering ; 45