Investigations into the Combustion Kinetics of Several Novel Oxygenated Fuels (Springer Theses)

In this thesis, attention was paid to several novel oxygenated fuels―carbonates, polyethers and ketones. Combustion kinetic investigations were performed for typical representative compounds, including dimethyl carbonate, diethyl carbonate, cyclopentanone, 3-pentanone, 1,2-dimethoxyethane and dimethoxymethane. For experiments, suitable diagnostic techniques were used to measure the detailed speciation information of the target fuels under different conditions. For kinetic modeling, rate coefficients for crucial elementary reactions were obtained through high-level theoretical calculations. Based on that, validated kinetic models with good predictive performances were developed. On the basis of experimental measurements and model interpretations, this work highlighted two important combustion characteristics regarding the practical use: the pollutant formation and the ignition performance. Besides, the correlation between oxygen-containing functional groups and the aforementioned combustion characteristics was revealed. To reveal the potential interactions between the reaction networks of oxygenated additives and the hydrocarbon base fuels during combustion. Chemical structures of laminar premixed flames fueled by binary fuels were measured, and by changing the initial fuel compositions, the addition effects of the oxygenates on the fuel consumption and pollutant formation behaviors were explored. It was found that complicated chemical interactions do not exist in the reaction networks under the investigated conditions. Supervisor’s Foreword Abstract A part of this thesis has been published in the following articles: Acknowledgements Contents 1 Introduction 1.1 Background 1.1.1 The Significance of Biofuels to Energy, Climate and Environment 1.1.2 Novel Oxygenated Fuels and Emission Tests in Engines 1.1.3 Kinetic Studies on the Combustion of Oxygenated Fuels 1.2 The Object of This Thesis and Relevant Research in Literature 1.2.1 Research Objects 1.2.2 Status of Related Research 1.3 The Research Content and Chapter Arrangement of This Article References 2 Experimental, Kinetic Modeling and Theoretical Methods 2.1 Experimental Methods 2.1.1 The Low-Pressure Laminar Premixed Flame Experimental Set-Ups 2.1.2 The Flow-Tube Reactor Pyrolysis Experimental Set-Up 2.1.3 The Jet-Stirred Reactor (JSR) Oxidation Experimental Set-Up 2.2 Kinetic Modeling Methods 2.2.1 Construction of Kinetic Reaction Mechanism 2.2.2 Thermodynamics and Transportation Parameter Acquisition 2.2.3 Kinetic Simulation Method 2.3 Theoretical Calculation Method 2.3.1 Ionization Energies Calculation 2.3.2 Rate Coefficients Calculation References 3 High-Temperature Combustion Kinetics of Carbonate Ester and Ketone Fuels 3.1 Introduction 3.2 The High-Temperature Oxidation and Pyrolysis Kinetics of Dimethyl Carbonate 3.2.1 Kinetic Model Development 3.2.2 DMC Pyrolysis in a Flow Tube 3.2.3 Low-Pressure Laminar Premixed Flames of DMC 3.2.4 Comprehensive Validations of the Kinetic Model 3.3 The High-Temperature Oxidation and Pyrolysis Kinetics of Diethyl Carbonate 3.3.1 Kinetic Model Development 3.3.2 DEC Pyrolysis in a Flow Tube 3.3.3 Laminar Premixed Flames of DEC 3.4 Comparison of Combustion Characteristics of DMC and DEC 3.5 Experimental and Kinetic Modeling Study of Low-Pressure Premixed Flames Fueled by Two C5 Ketones 3.5.1 Kinetic Model Development 3.5.2 Fuel Consumptions and Primary Intermediates Formation 3.5.3 Formation of Pollutant Precursors 3.6 Summary References 4 The Low Temperature Oxidation Kinetics of Polyether Fuels 4.1 Introduction 4.2 Low-Temperature Oxidation Kinetics of 1,2-Dimethoxyethane (1,2-DME) 4.2.1 Experimental Condition 4.2.2 Kinetic Model Development 4.2.3 JSR Low-Temperature Oxidation of Ethylene Glycol Dimethyl Ether 4.2.4 Model Validation Under Premixed Flame Conditions 4.3 Low-Temperature Oxidation Kinetics of Dimethoxymethane (DMM) 4.3.1 Experimental Conditions 4.3.2 Kinetic Model Development 4.3.3 Low-Temperature Oxidation Reactivity and Species Formation 4.4 Summary References 5 The Blending Effects of Oxygenated Additives Under Premixed Flame Conditions 5.1 Introduction 5.2 Experimental Conditions 5.3 Premixed Flames Fueled by Ethane and DMM (or DMC) Blends 5.3.1 Model Construction and Validation 5.3.2 Results and Discussion 5.4 Premixed Flames Fueled by Benzene and Ethanol (or DME) Blends 5.4.1 Kinetic Model Development 5.4.2 Results and Discussion 5.5 Summary References 6 Conclusions and Perspectives 6.1 Major Conclusions 6.2 Main Innovations 6.3 Perspectives Appendix A Nomenclature of Species Involved in Low-Temperature Oxidation of Polyether Fuels Appendix B Chemical Structures of the Premixed Flames Fueled by Binary Fuels Used for Model Validation