BASIC ENERGY SCIENCES Serving the Present, Shaping the Future

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BASIC ENERGY SCIENCES -- Serving the Present,
Shaping the Future
Office of Basic Energy SciencesOffice of
ScienceU.S. Department of Energy
A Workshop on Basic Research Needs for Clean and
Efficient Combustion of Alternative Fuels Eric
Rohlfing Chemical Sciences, Geosciences, and
Biosciences Division BESAC Meeting February 16,
2006
Tentative Title
http//www.sc.doe.gov/bes/
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Workshop motivation background

• Alternative Fuels
• Fuels other than those produced by refining
  light, sweet crude oil. Alternative fuels
  include those derived from renewable resources,
  such as biodiesel or ethanol, and fuels obtained
  via Fischer-Tropsch chemistry applied to heavy
  crude, shale oil, tar sands, and coal.
• The U.S. is likely to utilize these fuels in
  internal combustion (IC) engines for
  transportation after traditional fuels (gasoline,
  diesel fuel) are exhausted and before hydrogen
  can be utilized.
• DOE and other agencies are supporting research
  into enhancing the production of alternative
  fuels from renewable resources (biomass).
• But, we do not know the impact with regard to
  efficiency and pollutant formation of the
  widespread use of these fuels, particularly in
  the next-generation of high-efficiency,
  low-emission IC engines.
• Conclusion A basic research program on the
  clean and efficient combustion of alternative
  fuels that assesses their potential impact on
  modern IC engines is needed.

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Tentative workshop details

• Basis
• The strong BES program in gas-phase chemistry,
  combustion diagnostics, and combustion
  simulation.
• Organization
• Co-chairs from the Sandia Combustion Research
  Facility (Andy McIlroy) and from academia in area
  of combustion/engine research.
• Breakout sessions TBD associated with
  technology challenges with science crosscuts?
• Participants (75) from national labs academia,
  spanning range of fundamental chemistry and
  applied combustion/engine research
• Timing and location Fall 2006 (October) in DC
  area
• Coordination with EERE Office of Freedom Car and
  Vehicle Technologies
• Initial positive response from program manager
  (Ed Wall) and chief scientist (Jim Eberhardt)

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New Experimental Tools Reveal New Class of Flame
Intermediates
Advanced Light Source

• Enols are alchohols with an adjacent double bond
• Postulated in 1880 by Erlenmeyer
• Seen by NMR in 1973 and in gas phase in 1976
• Enols not currently in flame chemistry models
• Work by team of BES-funded researchers on the
  Chemical Dynamics Beamline at the ALS (BL 9.0.2)
  using molecular beam flame sampling with tunable
  VUV photoionization reveals the presence of enols
  in many flames
• New chemistry needed to explain role of enols
• Shirley Award for most outstanding paper from ALS
  in 2005

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New simulation tools for turbulent combustion

• Direct Numerical Simulation of a 3D Turbulent
  CO/H2/Air Jet Flame with Detailed Chemistry
• Worlds largest DNS with detailed chemistry
  generated 30 terabytes of data!
• FY05 INCITE Award of 2.5 million CPU hours at
  NERSC S3D code development via SciDAC scales
  well on all platforms, including leadership class
  machines at ORNL
• Investigate fine-grained coupling between
  turbulent mixing and finite-rate chemistry
• Extinction and re-ignition dynamics
• Mixing time scales
• Preferential diffusion
• Physics at dissipation scales
• Benchmark dataset for validation of more
  approximate models that might be applied to
  engines, i.e., large-eddy simulations.

z
z
x
x
y
y
x
air
fuel
air
Molecular mixing in a planar jet flame
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Laser diagnostics applied to real diesel engines

• Diagnostics developed under BES support enable
  EERE sponsored engine research
• Multiple laser diagnostics (PLIF and LII) reveal
  evolution of diesel spray combustion