Mathematical modelling of gas-phase complex reaction systems : pyrolysis and combustion
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....
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Ranzi, Eliseo [herausgeberIn] Manenti, Flavio [herausgeberIn] Faravelli, Tiziano [herausgeberIn] |
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| Format: |
E-Book |
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| Sprache: |
Englisch |
| Erschienen: |
Amsterdam: Elsevier ; 2019 ©2019 |
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| Ausgabe: |
First edition |
| Anmerkung: |
Includes index |
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| Umfang: |
1 Online-Ressource (1 online resource) |
| Reihe: |
Computer aided chemical engineering ; 45 |
|---|
| Links: | |
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| ISBN: |
0-444-64088-6 978-0-444-64088-8 |
| Katalog-ID: |
1734929723 |
|---|
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| 245 | 1 | 0 | |a Mathematical modelling of gas-phase complex reaction systems |b pyrolysis and combustion |c edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi |
| 250 | |a First edition | ||
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| 490 | 0 | |a Computer aided chemical engineering |v 45 | |
| 500 | |a Includes index | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 650 | 0 | |a Kinetic theory of gases |x Mathematical models | |
| 650 | 0 | |a Pyrolysis |x Mathematical models | |
| 650 | 0 | |a Combustion |x Mathematical models | |
| 650 | 4 | |a SCIENCE ; Chemistry ; Physical & Theoretical | |
| 650 | 4 | |a Combustion ; Mathematical models | |
| 650 | 4 | |a Kinetic theory of gases ; Mathematical models | |
| 650 | 4 | |a Pyrolysis ; Mathematical models | |
| 650 | 4 | |a Pyrolyse - Modèles mathématiques |0 (CaQQLa)201-0031373 | |
| 650 | 4 | |a Combustion - Modèles mathématiques |0 (CaQQLa)201-0068657 | |
| 650 | 4 | |a Théorie cinétique des gaz - Modèles mathématiques |0 (CaQQLa)201-0008393 | |
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0444640886 electronic bk. 0-444-64088-6 9780444640888 electronic bk. 978-0-444-64088-8 (DE-627)1734929723 (DE-599)KEP056070977 (ELSEVIER)on1104790543 (EBP)056070977 DE-627 eng DE-627 rda eng XA-NL QD511 SCI 013050 bisacsh Mathematical modelling of gas-phase complex reaction systems pyrolysis and combustion edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi First edition Amsterdam Elsevier [2019] ©2019 1 Online-Ressource (1 online resource) Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Computer aided chemical engineering 45 Includes index 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 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 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 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 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 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 Kinetic theory of gases Mathematical models Pyrolysis Mathematical models Combustion Mathematical models SCIENCE ; Chemistry ; Physical & Theoretical Combustion ; Mathematical models Kinetic theory of gases ; Mathematical models Pyrolysis ; Mathematical models Pyrolyse - Modèles mathématiques (CaQQLa)201-0031373 Combustion - Modèles mathématiques (CaQQLa)201-0068657 Théorie cinétique des gaz - Modèles mathématiques (CaQQLa)201-0008393 Ranzi, Eliseo herausgeberin edt Manenti, Flavio herausgeberin edt Faravelli, Tiziano herausgeberin edt 9780128195796 0128195797 9780444640871 9780128195796 Erscheint auch als Druck-Ausgabe 9780128195796 https://www.sciencedirect.com/science/bookseries/15707946/45 X:ELSEVIER Verlag lizenzpflichtig GBV-33-Freedom 2022 BSZ-33-EBS-HSAA GBV-33-EBS-MRI GBV-33-EBS-ZHB GBV-33-Freedom 2021 ZDB-33-CEN 2019 ZDB-33-EBS ZDB-33-ESD BSZ-33-EBS-C1UB GBV_ILN_62 ISIL_DE-28 SYSFLAG_1 GBV_KXP SSG-OLC-PHA GBV_ILN_105 ISIL_DE-841 GBV_ILN_370 ISIL_DE-1373 GBV_ILN_2020 ISIL_DE-Ch1 GBV_ILN_2111 ISIL_DE-944 BO 045F 541/.36 62 01 0028 406266464X ACQ Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. z 17-02-22 105 01 0841 4074487284 OLR-ELV-TEST Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. Testzugang ZHB Lübeck z 26-02-22 370 01 4370 4540273302 EBS Elsevier Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Keine Weitergabe an Dritte. Kein systematisches Downloaden durch Robots. i z 20-06-24 2020 01 DE-Ch1 4520351480 00 --%%-- --%%-- n n Campuslizenz l01 03-05-24 2111 02 DE-944 4046031387 00 --%%-- E-Book Elsevier --%%-- n Elektronischer Volltext - Campuslizenz l01 27-01-22 62 01 0028 https://www.sciencedirect.com/science/bookseries/15707946/45 105 01 0841 https://www.sciencedirect.com/science/bookseries/15707946/45 370 01 4370 E-Book: Zugriff im HCU-Netz. Zugriff von außerhalb nur für HCU-Angehörige möglich https://www.sciencedirect.com/science/bookseries/15707946/45 2020 01 DE-Ch1 https://www.sciencedirect.com/science/bookseries/15707946/45 2111 02 DE-944 https://www.sciencedirect.com/science/bookseries/15707946/45 62 01 0028 ACQ 105 01 0841 OLR-ELV-TEST 370 01 4370 EBS Elsevier |
| spelling |
0444640886 electronic bk. 0-444-64088-6 9780444640888 electronic bk. 978-0-444-64088-8 (DE-627)1734929723 (DE-599)KEP056070977 (ELSEVIER)on1104790543 (EBP)056070977 DE-627 eng DE-627 rda eng XA-NL QD511 SCI 013050 bisacsh Mathematical modelling of gas-phase complex reaction systems pyrolysis and combustion edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi First edition Amsterdam Elsevier [2019] ©2019 1 Online-Ressource (1 online resource) Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Computer aided chemical engineering 45 Includes index 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 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 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 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 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 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 Kinetic theory of gases Mathematical models Pyrolysis Mathematical models Combustion Mathematical models SCIENCE ; Chemistry ; Physical & Theoretical Combustion ; Mathematical models Kinetic theory of gases ; Mathematical models Pyrolysis ; Mathematical models Pyrolyse - Modèles mathématiques (CaQQLa)201-0031373 Combustion - Modèles mathématiques (CaQQLa)201-0068657 Théorie cinétique des gaz - Modèles mathématiques (CaQQLa)201-0008393 Ranzi, Eliseo herausgeberin edt Manenti, Flavio herausgeberin edt Faravelli, Tiziano herausgeberin edt 9780128195796 0128195797 9780444640871 9780128195796 Erscheint auch als Druck-Ausgabe 9780128195796 https://www.sciencedirect.com/science/bookseries/15707946/45 X:ELSEVIER Verlag lizenzpflichtig GBV-33-Freedom 2022 BSZ-33-EBS-HSAA GBV-33-EBS-MRI GBV-33-EBS-ZHB GBV-33-Freedom 2021 ZDB-33-CEN 2019 ZDB-33-EBS ZDB-33-ESD BSZ-33-EBS-C1UB GBV_ILN_62 ISIL_DE-28 SYSFLAG_1 GBV_KXP SSG-OLC-PHA GBV_ILN_105 ISIL_DE-841 GBV_ILN_370 ISIL_DE-1373 GBV_ILN_2020 ISIL_DE-Ch1 GBV_ILN_2111 ISIL_DE-944 BO 045F 541/.36 62 01 0028 406266464X ACQ Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. z 17-02-22 105 01 0841 4074487284 OLR-ELV-TEST Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. Testzugang ZHB Lübeck z 26-02-22 370 01 4370 4540273302 EBS Elsevier Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Keine Weitergabe an Dritte. Kein systematisches Downloaden durch Robots. i z 20-06-24 2020 01 DE-Ch1 4520351480 00 --%%-- --%%-- n n Campuslizenz l01 03-05-24 2111 02 DE-944 4046031387 00 --%%-- E-Book Elsevier --%%-- n Elektronischer Volltext - Campuslizenz l01 27-01-22 62 01 0028 https://www.sciencedirect.com/science/bookseries/15707946/45 105 01 0841 https://www.sciencedirect.com/science/bookseries/15707946/45 370 01 4370 E-Book: Zugriff im HCU-Netz. Zugriff von außerhalb nur für HCU-Angehörige möglich https://www.sciencedirect.com/science/bookseries/15707946/45 2020 01 DE-Ch1 https://www.sciencedirect.com/science/bookseries/15707946/45 2111 02 DE-944 https://www.sciencedirect.com/science/bookseries/15707946/45 62 01 0028 ACQ 105 01 0841 OLR-ELV-TEST 370 01 4370 EBS Elsevier |
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0444640886 electronic bk. 0-444-64088-6 9780444640888 electronic bk. 978-0-444-64088-8 (DE-627)1734929723 (DE-599)KEP056070977 (ELSEVIER)on1104790543 (EBP)056070977 DE-627 eng DE-627 rda eng XA-NL QD511 SCI 013050 bisacsh Mathematical modelling of gas-phase complex reaction systems pyrolysis and combustion edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi First edition Amsterdam Elsevier [2019] ©2019 1 Online-Ressource (1 online resource) Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Computer aided chemical engineering 45 Includes index 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 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 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 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 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 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 Kinetic theory of gases Mathematical models Pyrolysis Mathematical models Combustion Mathematical models SCIENCE ; Chemistry ; Physical & Theoretical Combustion ; Mathematical models Kinetic theory of gases ; Mathematical models Pyrolysis ; Mathematical models Pyrolyse - Modèles mathématiques (CaQQLa)201-0031373 Combustion - Modèles mathématiques (CaQQLa)201-0068657 Théorie cinétique des gaz - Modèles mathématiques (CaQQLa)201-0008393 Ranzi, Eliseo herausgeberin edt Manenti, Flavio herausgeberin edt Faravelli, Tiziano herausgeberin edt 9780128195796 0128195797 9780444640871 9780128195796 Erscheint auch als Druck-Ausgabe 9780128195796 https://www.sciencedirect.com/science/bookseries/15707946/45 X:ELSEVIER Verlag lizenzpflichtig GBV-33-Freedom 2022 BSZ-33-EBS-HSAA GBV-33-EBS-MRI GBV-33-EBS-ZHB GBV-33-Freedom 2021 ZDB-33-CEN 2019 ZDB-33-EBS ZDB-33-ESD BSZ-33-EBS-C1UB GBV_ILN_62 ISIL_DE-28 SYSFLAG_1 GBV_KXP SSG-OLC-PHA GBV_ILN_105 ISIL_DE-841 GBV_ILN_370 ISIL_DE-1373 GBV_ILN_2020 ISIL_DE-Ch1 GBV_ILN_2111 ISIL_DE-944 BO 045F 541/.36 62 01 0028 406266464X ACQ Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. z 17-02-22 105 01 0841 4074487284 OLR-ELV-TEST Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. Testzugang ZHB Lübeck z 26-02-22 370 01 4370 4540273302 EBS Elsevier Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Keine Weitergabe an Dritte. 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0444640886 electronic bk. 0-444-64088-6 9780444640888 electronic bk. 978-0-444-64088-8 (DE-627)1734929723 (DE-599)KEP056070977 (ELSEVIER)on1104790543 (EBP)056070977 DE-627 eng DE-627 rda eng XA-NL QD511 SCI 013050 bisacsh Mathematical modelling of gas-phase complex reaction systems pyrolysis and combustion edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi First edition Amsterdam Elsevier [2019] ©2019 1 Online-Ressource (1 online resource) Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Computer aided chemical engineering 45 Includes index 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 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 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 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 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 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 Kinetic theory of gases Mathematical models Pyrolysis Mathematical models Combustion Mathematical models SCIENCE ; Chemistry ; Physical & Theoretical Combustion ; Mathematical models Kinetic theory of gases ; Mathematical models Pyrolysis ; Mathematical models Pyrolyse - Modèles mathématiques (CaQQLa)201-0031373 Combustion - Modèles mathématiques (CaQQLa)201-0068657 Théorie cinétique des gaz - Modèles mathématiques (CaQQLa)201-0008393 Ranzi, Eliseo herausgeberin edt Manenti, Flavio herausgeberin edt Faravelli, Tiziano herausgeberin edt 9780128195796 0128195797 9780444640871 9780128195796 Erscheint auch als Druck-Ausgabe 9780128195796 https://www.sciencedirect.com/science/bookseries/15707946/45 X:ELSEVIER Verlag lizenzpflichtig GBV-33-Freedom 2022 BSZ-33-EBS-HSAA GBV-33-EBS-MRI GBV-33-EBS-ZHB GBV-33-Freedom 2021 ZDB-33-CEN 2019 ZDB-33-EBS ZDB-33-ESD BSZ-33-EBS-C1UB GBV_ILN_62 ISIL_DE-28 SYSFLAG_1 GBV_KXP SSG-OLC-PHA GBV_ILN_105 ISIL_DE-841 GBV_ILN_370 ISIL_DE-1373 GBV_ILN_2020 ISIL_DE-Ch1 GBV_ILN_2111 ISIL_DE-944 BO 045F 541/.36 62 01 0028 406266464X ACQ Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. z 17-02-22 105 01 0841 4074487284 OLR-ELV-TEST Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. Testzugang ZHB Lübeck z 26-02-22 370 01 4370 4540273302 EBS Elsevier Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Keine Weitergabe an Dritte. Kein systematisches Downloaden durch Robots. i z 20-06-24 2020 01 DE-Ch1 4520351480 00 --%%-- --%%-- n n Campuslizenz l01 03-05-24 2111 02 DE-944 4046031387 00 --%%-- E-Book Elsevier --%%-- n Elektronischer Volltext - Campuslizenz l01 27-01-22 62 01 0028 https://www.sciencedirect.com/science/bookseries/15707946/45 105 01 0841 https://www.sciencedirect.com/science/bookseries/15707946/45 370 01 4370 E-Book: Zugriff im HCU-Netz. Zugriff von außerhalb nur für HCU-Angehörige möglich https://www.sciencedirect.com/science/bookseries/15707946/45 2020 01 DE-Ch1 https://www.sciencedirect.com/science/bookseries/15707946/45 2111 02 DE-944 https://www.sciencedirect.com/science/bookseries/15707946/45 62 01 0028 ACQ 105 01 0841 OLR-ELV-TEST 370 01 4370 EBS Elsevier |
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0444640886 electronic bk. 0-444-64088-6 9780444640888 electronic bk. 978-0-444-64088-8 (DE-627)1734929723 (DE-599)KEP056070977 (ELSEVIER)on1104790543 (EBP)056070977 DE-627 eng DE-627 rda eng XA-NL QD511 SCI 013050 bisacsh Mathematical modelling of gas-phase complex reaction systems pyrolysis and combustion edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi First edition Amsterdam Elsevier [2019] ©2019 1 Online-Ressource (1 online resource) Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Computer aided chemical engineering 45 Includes index 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 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 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 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 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 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 Kinetic theory of gases Mathematical models Pyrolysis Mathematical models Combustion Mathematical models SCIENCE ; Chemistry ; Physical & Theoretical Combustion ; Mathematical models Kinetic theory of gases ; Mathematical models Pyrolysis ; Mathematical models Pyrolyse - Modèles mathématiques (CaQQLa)201-0031373 Combustion - Modèles mathématiques (CaQQLa)201-0068657 Théorie cinétique des gaz - Modèles mathématiques (CaQQLa)201-0008393 Ranzi, Eliseo herausgeberin edt Manenti, Flavio herausgeberin edt Faravelli, Tiziano herausgeberin edt 9780128195796 0128195797 9780444640871 9780128195796 Erscheint auch als Druck-Ausgabe 9780128195796 https://www.sciencedirect.com/science/bookseries/15707946/45 X:ELSEVIER Verlag lizenzpflichtig GBV-33-Freedom 2022 BSZ-33-EBS-HSAA GBV-33-EBS-MRI GBV-33-EBS-ZHB GBV-33-Freedom 2021 ZDB-33-CEN 2019 ZDB-33-EBS ZDB-33-ESD BSZ-33-EBS-C1UB GBV_ILN_62 ISIL_DE-28 SYSFLAG_1 GBV_KXP SSG-OLC-PHA GBV_ILN_105 ISIL_DE-841 GBV_ILN_370 ISIL_DE-1373 GBV_ILN_2020 ISIL_DE-Ch1 GBV_ILN_2111 ISIL_DE-944 BO 045F 541/.36 62 01 0028 406266464X ACQ Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. z 17-02-22 105 01 0841 4074487284 OLR-ELV-TEST Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Die Weitergabe an Dritte sowie systematisches Downloaden sind untersagt. Testzugang ZHB Lübeck z 26-02-22 370 01 4370 4540273302 EBS Elsevier Vervielfältigungen (z.B. Kopien, Downloads) sind nur von einzelnen Kapiteln oder Seiten und nur zum eigenen wissenschaftlichen Gebrauch erlaubt. Keine Weitergabe an Dritte. 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| abstract |
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 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 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 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 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 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 Includes index |
| abstractGer |
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 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 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 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 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 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 Includes index |
| abstract_unstemmed |
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 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 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 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 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 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 Includes index |
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