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The Molecular Structure of Future Fuels

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The Molecular Structure of Future Fuels The Molecular Structure of Future Fuels Paul R. Hellier MEng Environmental Engineering Submitted in partial fulfilment of the requirements for the degree of Doctor of Philosophy at University College London, University of London. March 2013 I, Paul Hellier confirm that the work presented in this thesis is my own. Where information has been derived from other sources, I confirm that this has been indic- ated in the thesis. Dated: 2 Abstract Future fuels will be developed from a variety of biomass and fossil sources, and must seek to address the adverse environmental impacts of current fossil fuel usage. To this end, understanding how the molecular structure of a fuel impacts on the processes of combustion and emissions production is critical in selecting suitable feed-stocks and conversion methods. This work presents experimental studies carried out on a compression ignition engine equipped with a novel low volume fuel system. This system was designed and manufactured so as that several series of single-molecule fuels, and also binary fuel mixtures, could be tested to investigate the effect of fuel molecular structure on combustion and emissions. Features of fuel molecular structure that were studied include: alkyl chain length and degree of saturation, double bond position and isomerisation and the fatty acid ester alcohol moiety. The interactions between cyclic molecules and n-alkanes were also studied, as was the potential of carbonate esters and terpenes as future sustainable fuels; the latter produced from genetically modified micro-organisms. The engine tests were carried out at constant injection timing and they were re- peated at constant ignition timing and at constant ignition delay, the latter being achieved through the addition to the various fuels of small quantities of ignition im- prover (2-ethylhexyl nitrate). In tests conducted at constant injection and constant ignition timing the ignition delay of the molecule was found to be the primary driver of combustion phasing, the balance between premixed and diffusion-controlled com- bustion and, thereby, exhaust emissions. The various features of molecular structure were found to influence the duration of ignition delay, and an effect of interactions of binary fuel mixtures was also visible. Physical properties, such as viscosity, im- pacted on the production of exhaust emissions, and in extreme cases also influenced combustion phasing and heat release. 3 Acknowledgements Firstly, I wish to acknowledge the contribution of Professor Nicos Ladommatos, whose vision, knowledge and experience, practical assistance and wise support as PhD supervisor guided this project from inception to successful completion. The invaluable support of my industrial supervisor, Dr. Robert Allan, is also gratefully recognised, as is the financial contribution made by BP Global Fuels to this project. The insights and knowledge of Dr. John Rogerson, Dr. Sorin Filip, Dr. Marc Payne and Dr. Martin Gold have also been of great assistance in interpret- ing the combustion and emissions results generated. Many thanks go to Mr. Barry Cheeseman and Dr. Paul Richards of Innospec Ltd. for the thermo-gravimetric ana- lysis of the fatty acid esters and the invitation to conduct this analysis at Ellesmere Port. Collaborations with researchers from outside UCL’s Department of Mechanical Engineering have added immensely to the value of this project, providing both in- spiration and context for the work. As such, thanks are due to Dr. Saul Purton, Mrs. Lamya Al-Haj and Ms. Nancy Yanan Xu of UCL’s Institute of Structural Molecular Biology, and also Mr. Marco Lizzul of UCL Civil and Environmental Engineering. Outside of UCL, thanks go to Dr. Talal Yusaf of the Faculty of Engineering and Surveying at the University of Southern Queensland for his collaboration in testing lipids from micro-algae. Thanks are due to all of those with whom I have shared the Thermodynanics Laboratory within UCL’s Department of Mechanical Engineering, but the following merit special mention: Dr. Alessandro Sch¨onborn who gave me the keys to his lab and provided invaluable support in the early days of this project, Dr. Alan Todd for appreciating the merits of composting, Dr. Andreas Birgel for the trip to Japan and his frequent assistance, Dr. Priyesh Patel, also for Japan, and almost invariably feeling worse about his PhD project than me mine, Mr. Midhat Talibi for his assistance in running the spark ignition engine tests, Mr. Mart Magi for the binary mixture droplet sizing and Ms. Elina Kolvisto for tolerating my continued presence. For their constant encouragement and support, I must express my gratitude to all of my friends and family, and in particular my parents, Mr. Robert and Mrs. Ann Hellier. Finally, special thanks are due to Vijayalakshmi Krishnan, for her infinite patience and support throughout. 4 Contents Contents List of Figures 10 List of Tables 23 Nomenclature 24 1. Introduction and background 26 2. Literature review 29 2.1. Potentialsourcesofsustainablefuels . .... 29 2.1.1. Fattyacidesters ........................ 29 2.1.2. Chemical and physical conversion of biomass . .. 35 2.1.3. Micro-organisms . 38 2.2. Compressionignitioncombustion . 40 2.2.1. Ignitiondelay .......................... 40 2.2.2. Premixedphase......................... 41 2.2.3. Diffusionflameandcombustiontail . 42 2.3. Lowtemperaturereactionkinetics . .. 43 2.4. Emissions formation in compression ignition combustion ...... 45 2.4.1. NOx ............................... 45 2.4.2. Carbonmonoxide. .. 50 2.4.3. Un-burnthydrocarbons. 51 2.4.4. Particulates ........................... 51 2.5. Effects of fuel molecular structure on compression ignition combustion andemissionsformation . 54 2.5.1. Acyclicnon-oxygenates. 54 2.5.2. Fattyacidesters ........................ 57 2.5.3. Carbonateesters ........................ 66 2.5.4. Ethers .............................. 68 2.5.5. Alcohols ............................. 70 2.5.6. Aromatics ............................ 70 2.6. Conclusions ............................... 72 3. Experimental methodology 76 3.1. Laboratory ............................... 76 3.2. Engine.................................. 76 3.3. Conventionalfuelinjection . 80 3.4. Directinjectioncommonrailsystem. .. 81 3.5. Ultra-lowvolumefuelsystem . 83 3.5.1. Characterisation of the ultra low volume fuel system .... 93 5 Contents 3.6. Measuringinstruments . 94 3.6.1. Pressure ............................. 94 3.6.2. Temperature........................... 95 3.6.3. Airflowrate........................... 95 3.6.4. Fuelflowrate .......................... 95 3.7. Exhaustgascomposition . 96 3.7.1. CO and CO2 .......................... 97 3.7.2. O2 ................................ 98 3.7.3. THC............................... 98 3.7.4. NOx ............................... 99 3.7.5. Particulates ........................... 100 3.8. Dataacquisitionsystems . 102 3.9. Sparkignitionengine . 106 4. Analytical methods 108 4.1. Heat release analysis of in-cylinder pressure data . ....... 108 4.1.1. Cylindervolumecalculation . 108 4.1.2. Apparentnetheatreleaseofcombustion . 109 4.1.3. Ignitiondelay . 111 4.1.4. Cumulativeheatrelease . 112 4.1.5. Premixedburnfraction. 112 4.1.6. In-cylinderglobaltemperature . 113 4.2. Indicatedmeaneffectivepressure . 114 4.3. Indicatedthermalefficiency . 114 4.4. Adiabaticflametemperature. 115 4.5. Representationofexperimentalerror . ... 115 5. Design of combustion experiments 116 5.1. Referencefossildiesel. 116 5.2. Constantinjectiontiming . 116 5.3. Constantignitiontiming . 116 5.4. Constantdurationofignitiondelay . .. 117 5.5. ConstantIMEP ............................. 117 6. The effect of alkyl straight carbon chain length, degree of saturation and the presence of methyl branches 118 6.1. Experimentalmethod. 118 6.1.1. Apparatus............................ 118 6.1.2. Fuelmoleculesinvestigated. 118 6.1.3. Experimentalconditions . 122 6.2. Resultsanddiscussion . 122 6.2.1. The effect of increasing the straight carbon chain length of n-alkanes ............................ 122 6 Contents 6.2.2. The impact on ignition delay of reducing the degree of satur- ation............................... 124 6.2.3. Effect of branching in a fully saturated molecule on ignition delay............................... 126 6.2.4. Quantification of the impact on ignition delay of various mo- lecularstructures . 127 6.2.5. Ignition delay influence on combustion phasing and the level ofexhaustemissions . 128 6.2.6. Combustion phasing and emissions when ignition delay is re- movedasavariable. 134 6.3. Conclusions ............................... 140 7. The importance of double bond position and cis - trans isomerisation 142 7.1. Experimentalmethod. 142 7.1.1. Apparatus............................ 142 7.1.2. Fuelmoleculesinvestigated. 142 7.1.3. Experimentalconditions . 145 7.2. Resultsanddiscussion . 147 7.2.1. Constant ignition delay experiments. 154 7.2.2. Effect of cis-trans isomerisation on ignition delay . 161 7.2.3. Effect of double bond position on ignition delay . .. 161 7.3. Conclusions ............................... 164 8. Influence of the fatty acid ester alcohol moiety 166 8.1. Experimentalmethod. 167 8.1.1. Apparatus............................ 167 8.1.2. Fuelmoleculesinvestigated. 167 8.1.3. Experimentalconditions . 169 8.2. Resultsanddiscussion . 172 8.2.1. Impact of the alcohol moiety straight carbon chain length. 173 8.2.2. Effect of carbon chain branching in the alcohol moiety ... 181 8.2.3. Importance of the alcohol moiety relative to other structural propertiesoffattyacidesters
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