BASIC RESEARCH NEEDS for CLEAN and EFFICIENT COMBUSTION of 21St CENTURY TRANSPORTATION FUELS
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BASIC RESEARCH NEEDS FOR CLEAN AND EFFICIENT COMBUSTION OF 21st CENTURY TRANSPORTATION FUELS Report of the Basic Energy Sciences Workshop on Clean and Efficient Combustion of 21st Century Transportation Fuels Co-chairs: Andrew McIlroy, Sandia National Laboratories Greg McRae, Massachusetts Institute of Technology Panel Leads: Novel Combustion Volker Sick, University of Michigan Dennis L. Siebers, Sandia National Laboratories Fuel Utilization Charles K. Westbrook, Lawrence Livermore National Laboratory Philip J. Smith, The University of Utah Cross Cutting Science Craig Taatjes, Sandia National Laboratories Arnaud Trouve, University of Maryland Albert F. Wagner, Argonne National Laboratory Office of Basic Energy Sciences Contact: Eric Rohlfing, Department of Energy Special Assistance Technical: Dawn Manley, Sandia National Laboratories Frank Tully, Department of Energy Richard Hilderbrandt, Department of Energy William Green, Massachusetts Institute of Technology Administrative: Diane Marceau, Department of Energy Joree O'Neal, Oak Ridge Institute for Science and Education Margaret Lyday, Oak Ridge Institute for Science and Education Publication: Frank Cebulski, Sandia National Laboratories Tracy R. Garcia, Sandia National Laboratories Daniel Strong, Sandia National Laboratories This report is available on the web at http://www.sc.doe.gov/bes/reports/files/CTF_rpt.pdf CONTENTS Notation........................................................................................................................................... v Executive Summary...................................................................................................................... vii Introduction......................................................................................................................................1 Reports of the Panels of Basic Research for Clean and Efficient Combustion of 21st Century Transportation Fuels ......................................................................................................................11 Novel Combustion Panel ...................................................................................................... 15 Fuels Utilization Panel.......................................................................................................... 37 Cross Cutting Science Panel ................................................................................................. 61 Grand Challenge ............................................................................................................................87 Priority Research Directions..........................................................................................................93 Combustion Under Extreme Pressure................................................................................... 95 Understanding and Exploiting Surface Chemistry in Transportation Systems .................. 103 Breakthrough Discovery Tools........................................................................................... 109 Multiscale Modeling ........................................................................................................... 117 Basic Research Needs for Smart Engines........................................................................... 123 Physical and Chemical Properties for Combustion of 21st Century Transportation Fuels . 129 Automated Discovery of Fuel Chemistry Kinetics............................................................. 137 Spray Dynamics and Chemistry for New Fuels.................................................................. 145 Conclusion ...................................................................................................................................153 Appendix 1 – Technical Background ..........................................................................................159 Appendix 2 – Workshop Participants ..........................................................................................183 Appendix 3 – Workshop Program ...............................................................................................187 iii iv NOTATION ACRONYMS AND ABBREVIATIONS 4D four dimensional FCVT FreedomCAR and Vehicle Technologies (DOE) ASC Advanced Simulation and FT Fischer-Tropsch Computing GC grand challenge BES Basic Energy Science GDI gasoline direct injection BP British Petroleum GT gas turbine GTL gas to liquid C1-C4 hydrocarbons C3H3 propargyl radical H2 hydrogen C7H16 n-heptane H2O2 hydrogen peroxide C8H18 iso-octane HC hydrocarbon CA Crank Angle HCCI homogeneous charge CBCS cyber-based combustion science compression ignition CCRD Cross-Cutting Research Direction HEI Health Effects Institute CCS Cross-Cutting Science HFRR high frequency reciprocating rig CFD computational fluid dynamics HPC high performance computing CH carbon hydrogen CH4 methane IC internal combustion CMCS Collaboratory for Multi-scale ICE internal combustion engine Chemical Science ICP In situ conversion process CN cetane number IR infrared CO carbon monoxide ISO International Organization for CO2 carbon dioxide Standardization COSMO Consortium for Small Scale ITR Information Technology Modeling Research Program (NSF) COSMO-RS a novel a priori predictive method for fluid phase dynamics LD50 LD stands for “Lethal Dose”. CTL coal to liquid LD50 is the amount of a material, given all at once, which causes DNS direct numerical simulation the death of 50% (one half) of a DOE Department of Energy group of test animals. Measured in mL/kg. E Energy LDA laser Doppler anemometry EERE Energy Efficiency and LES large-eddy simulation Renewable Energy LIF laser-induced fluorescence EGR exhaust gas recirculation LII laser-induced incandescence EIA Energy Information LTC low temperature combustion Administration EPA Environmental Protection MC Monte Carlo Agency MD molecular dynamics ES expert system MON motored octane number EU European Union MTBE methyl tertiary-butyl ether N2 nitrogen v NASA National Aeronautics and Space RANS Reynolds-averaged Navier- Administration Stokes simulation NMR nuclear magnetic resonance RAS Reynolds-averaged simulation NNSA National Nuclear Security RFS renewable fuels standard Administration RMG Reliability Management Group NOx nitrogen oxides RO2 alkylperoxy radical nPAH nitrated polycyclic aromatic RON research octane number hydrocarbon RQL rich-quench-lean NREL National Renewable Energy Laboratory SACI spark-assisted compression NSF National Science Foundation ignition SciDAC scientific discovery through O2 oxygen advanced OEDC Organization for Economic computing (USDOE, Office of Development and Cooperation Science) OPEC Organization of the Petroleum SI spark ignition Exporting Countries SOx sulfur oxides SUV sports utility vehicle PAH polycyclic aromatic hydrocarbon PDA phase Doppler anemometry TDC top dead center PES potential energy surface TNF turbulent non-premixed flame PIV particle imaging velocimetry TS transition state PLIF Mie/Rayleigh/planar laser TST transition state theory induced fluoresence PRD priority research direction USIA United States Information PrIMe process informatics model Agency UV ultraviolet QM/MM quantum mechanics/molecular mechanics VUV vacuum ultraviolet R alkyl radical WSD wear scar diameter R&D research and development UNITS OF MEASURE Å angstrom Quad quadrillion BTUs bbl barrel THz terahertz BTU British thermal unit, equal to 1 055.05585 joules cm centimeter CAD Crank Angle Degrees ºC degree Celsius E energy J angular momentum J/deg.CA joules per degree crank angle K Kelvin mL/kg milliliter per kilogram (measurement of LD50) nm nanometer vi EXECUTIVE SUMMARY vii EXECUTIVE SUMMARY From the invention of the wheel, advances in transportation have increased the mobility of human kind, enhancing the quality of life and altering our very perception of time and distance. Early carts and wagons driven by human or animal power allowed the movement of people and goods in quantities previously thought impossible. With the rise of steam power, propeller driven ships and railroad locomotives shrank the world as never before. Ocean crossings were no longer at the whim of the winds, and continental crossings went from grand adventures to routine, scheduled outings. The commercialization of the internal combustion engine at the turn of the twentieth century brought about a new, and very personal, revolution in transportation, particularly in the United States. Automobiles created an unbelievable freedom of movement: A single person could travel to any point in the country in a matter of days, on a schedule of his or her own choosing. Suburbs were built on the promise of cheap, reliable, personal transportation. American industry grew to depend on internal combustion engines to produce and transport goods, and farmers increased yields and efficiency by employing farm machinery. Airplanes, powered by internal combustion engines, shrank the world to the point where a trip between almost any two points on the globe is now measured not in days or months, but in hours. Transportation is the second largest consumer of energy in the United States, accounting for nearly 60% of our nation’s use of petroleum, an amount equivalent to all of the oil imported into the U.S. The numbers are staggering—the transport of people and goods within the U.S. burns almost one million gallons of petroleum each minute of the day. Our Founding Fathers may not have foreseen freedom of movement as an inalienable right, but Americans now view it as such. Knowledge