News from the Office of Science

1. News from the Office of Science BES Advisory Committee Meeting November 5, 2009 Dr. William F. Brinkman Director, Office of ScienceU.S. Department of Energy

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3. DOE’s Office of Science Three themes describe the work supported by the Office of Science: • Science for discovery • Unraveling Nature’s deepest mysteries—from the study of subatomic particles; to atoms and molecules that make up the materials of our everyday world; to DNA, proteins, cells, and entire natural ecosystems • Science for national need • Advancing a clean energy agenda through basic research on energy production, storage, transmission, and use • Advancing our understanding of the Earth’s climate through basic research in atmospheric and environmental sciences and in climate modeling • Supporting DOE’s missions in national security • National user facilities, the 21st century tools for science, engineering, and technology • Providing the Nation’s researchers with the most advanced tools of modern science including accelerators, colliders, supercomputers, light sources and neutron sources, and facilities for studying the nanoworld, the environment, and the atmosphere BESAC November 5, 2009

4. Office of Science Programs FY 2010 Appropriation FY 2010 Funding Total = $4,903,710K ASCR, $394,000K BES, $1,636,500K BER, $604,182K FES, $426,000K HEP, $810,483K NP, $535,000K WDTS, $20,678K SLI, $127,600K S&S, $83,000K SCPD, $189,377K Advanced Scientific Computing Research (ASCR) Science Lab Infrastructure (SLI) Workforce Development for Teachers and Scientists (WDTS) ASCR Nuclear Physics (NP) NP BES High Energy Physics (HEP) HEP Basic Energy Sciences (BES) FES BER Fusion Energy Sciences (FES) Biological and Environmental Research (BER) BESAC November 5, 2009

5. SC Request vs. Appropriation (FY 2010 Constant $s) SC doubling is based on the FY 2006 appropriation * Appropriation amounts exclude Congressionally directed projects. FY 2010 Appropriation is not yet enacted as of 10/9/09. BESAC November 5, 2009

6. Leadership Goals and Challenges • Maintain excellence and world leadership in • Our scientific programs • Planning, construction, and operations of our scientific user facilities • Management of our 10 DOE laboratories • Our federal and contractor workforces • Develop new approaches to integrate basic and applied research to address the challenges of energy technologies Establish Energy Innovation Hub using lessons learned from 3 Bioenergy Research Centers and 46 Energy Frontier Research Centers BESAC November 5, 2009

7. SC Interactions with the DOE Technology Offices • Coordination mechanisms: • Scientific and technical workshops for roadmapping • Joint planning of solicitations and coordination of merit review, including SBIR • Cofunding of research groups • Participation in department-wide portfolio assessments • New funding mechanisms (BRCs, EFRCs, Hubs) • Outcomes: • Improved interactions and coordination among federal program managers • Increased opportunities for joint funding of researchers in the field • Examples: • biofuels from biomass • carbon capture and storage • electrical energy storage • fate and transport of subsurface contaminants • high energy density science • hydrogen production, storage, and use • isotope production • materials under extreme conditions • nuclear energy systems • smart grid • solar energy utilization BESAC November 5, 2009

8. The DOE Bioenergy Research Centers Revolutionizing Discovery of Future Energy Solutions • New paradigm for research—single focus, multi-disciplinary, team-based science • Transformational science • Building on DOE’s investments in user facilities and fundamental research programs • Focus on • Feedstock characterization & development • Feedstock deconstruction • Feedstock conversion to liquid fuels BESAC November 5, 2009

9. Energy Frontier Research Centers • Tackling Our Energy Challenges in a New Era of Science • To engage the talents of the nation’s researchers for the broad energy sciences • To accelerate the scientific breakthroughs needed to create advanced energy technologies for the 21st century • To pursue the fundamental understanding necessary to meet the global need for abundant, clean, and economical energy • 46 centers awarded ($777M over 5 years), representing 102 participating institutions in 36 states and D.C. • Pursue collaborative basic research that addresses both energy challenges and science grand challenges in areas such as: • Solar Energy Utilization  Geosciences for Energy Applications •  Combustion  Superconductivity • Bio-Fuels  Advanced Nuclear Energy Systems • Catalysis  Materials Under Extreme Environments • Energy Storage  Hydrogen • Solid State Lighting BESAC November 5, 2009

10. DOE Energy Innovation Hubs Hubs appropriated in FY 2010: • Fuels from Sunlight (SC lead) • Energy Efficient Building Systems Design (EERE) • Modeling and Simulation for Nuclear Fuel Cycles and Systems (NE) Each Hub will comprise a world-class, multi-disciplinary, and highly collaborative research and development team. Strong scientific leadership must be located at the primary location of the Hub. Each must have a clear organization and management plan that “infuses” a culture of empowered central research management throughout the Hub. The Department hopes to add additional Hubs in FY 2011. 10 BESAC November 5, 2009

11. Office of Science Early Career Research Program The Department of Energy is now reviewing proposals for the DOE Office of Science Early Career Research Program to support the research of outstanding scientists early in their careers. Purpose: To support the development of individual research programs of outstanding scientists early in their careers and to stimulate research careers in the disciplines supported by the Office of Science. • July 2, 2009:  Funding announcements released • August 3, 2009:  ~2,200 letters of intent received • September 1, 2009:  ~1,800 proposals received • Now through January 1, 2010: Proposals under peer review • January 15, 2009:  Selections and award/decline notifications • March or April, 2010:  Awards issued BESAC November 5, 2009

12. Office of Science Graduate Fellowship program • The Office of Science established the DOE Office of Science Graduate Fellowship program to support outstanding students pursuing graduate training in basic research in areas of physics, biology, chemistry, mathematics, engineering, computational sciences, and environmental sciences relevant to the Office of Science. • The fellowship award provides partial tuition support ($10.5K/year), an annual stipend for living expenses ($35K) , and a research stipend ($5K) for full-time graduate study and thesis/dissertation research at a U.S. academic institution for three years. • The fellowship is open to students who are currently an undergraduate senior or in their first or second year of graduate school. • The program was announced and began accepting applications for the FY10-11 academic year on September 30, 2009. • Recovery Act funds ($12.5M) will fully support approximately 80 fellowships; FY 2010 appropriated funds will support approximately 80 additional fellowships in the program’s first year. • http://www.scied.science.doe.gov/SCGF.html BESAC November 5, 2009

13. Office of Science Graduate Fellowship program • September 30, 2009:  Program announced and applications opened • October 15, 2009:  More than 1,700 potential applicants have registered • November 30, 2009:  Applications due to DOE • November 2009 through February 2010:  Applications subjected to peer review • March 2010:  Selections and award/decline notifications • September 1, 2010: Fellowship terms begin BESAC November 5, 2009

14. Energy Imperatives • Increased energy efficiency • Increased use of renewables • Adaptation of CCS • Increased nuclear power • Improved climate prediction BESAC November 5, 2009

15. Modern CO2 Concentrations are Increasing The current concentration is the highest in 800,000 years, as determined by ice core data Atmospheric CO2 at Mauna Loa Observatory Concentration now ~388 ppm Concentration prior to 1800 was ~280 ppm BESAC November 5, 2009

16. Greenland Ice Mass Loss – 2002 to 2009 Increasing rates of ice mass loss from the Greenland and Antarctic ice sheets revealed by GRACE (Gravity Recovery and Climate Experiment) satellite: • In Greenland, the mass loss increased from 137 Gt/yr in 2002–2003 to 286 Gt/yr in 2007–2009 • In Antarctica, the mass loss increased from 104 Gt/yr in 2002–2006 to 246 Gt/yr in 2006–2009 I. Velicogna, GEOPHYSICAL RESEARCH LETTERS, VOL. 36, L19503, doi:10.1029/2009GL040222, 2009 BESAC November 5, 2009

17. NAS America’s Energy Future • There is no technological ‘silver bullet’ at present that could transform the U.S. energy system. • Transformation will require a balanced portfolio of existing (although perhaps modified) technologies, multiple new energy technologies, and new energy-efficiency and energy-use patterns. BESAC November 5, 2009

18. Using Synchrotron Radiation to Solve Energy Problems • Combustion Studies • Catalysts • Fuel Cells • Batteries • Solar Energy Utilization BESAC November 5, 2009

19. Ultrafast Imaging of Fuel and Biofuel Sprays Towards More Efficient and Cleaner Combustion EnginesA Collaboration between SC-BES and EERE The liquid breakup of a high-density stream from a fuel injector as imaged with ultrafast synchrotron x-ray full-field phase contrast imaging at the APS. Velocity maps of the jet at t=40, 200 and 400 s See: Yujie Wang1, Xin Liu2, Kyoung-Su Im1, Wah-Keat Lee1, Jin Wang1, Kamel Fezzaa1, David L.S. Hung3, and James R. Winkelman3, “Ultrafast X-ray study of dense-liquid-jet flow dynamics using structure-tracking velocimetry,” Nat. Phys. 4, 305 (April 2008). Author affiliations: 1Argonne National Laboratory, 2Mayo Clinic, 3Visteon Corporation; and X. Liu, et al., SAE Paper 2006-01-1041 (SAE Transactions); X. Liu, et al., Appl. Phys. Lett. 94, 084101 (2009). The hydrodynamic properties of liquid jets, laminar or turbulent, is crucial to the breakup and atomization of fuel to properly prepare the mixture of fuel/air in a combustion cylinder High-speed liquid sprays have been a great challenge in the research field of multiphase hydrodynamics  and they have not been understood due to the dearth of experimental and theoretical/simulative methods. The aim of this work is to overcome the difficulties associated with conventional optical methods and to develop a novel method, namely, using ultrafast x-ray imaging, to elucidate this complex multiphase fluid dynamics problem at a fundamental level.  The x-ray images of the sprays have revealed, for the first time, the instantaneous spray structure and dynamics of optically dense sprays with a combined unprecedented spatial and temporal resolution.   The spray morphology and dynamics will play an important role, well beyond the combustion research, in the emerging fields of microfluidics and nanofluidics that have stimulated great interest in understanding complex multiphase flows in confined spatial dimension.

20. Increasing Combustion Efficiency Through Advanced Gas Sensors • Sensors are essential in all industrial processes, and advanced devices – such as gas sensors for applications including furnaces and process heaters – could lead to significant energy savings. • This project aims to develop a robust, tunable materials platform for high-temperature gas-sensing applications. • Burners in industrial process heaters are usually controlled by adjusting the air-fuel ratio without real-time, online diagnostics. • The new sensors will provide the input needed for real-time tuning and balancing of combustion burners, increasing combustion efficiency by at least 0.5 percent. • A new ambient atmosphere, high-T furnace with a control system developed at the NSLS with high temperature stability, incorporated with a fast Si-strip detector, enables phase-transition dynamics studies by in-situ high-T powder diffraction. • The synchrotron-based characterizations allowed GE to fine-tune the materials selection and processing conditions to obtain desirable microstructures. T 26.6 26.7 26.8 26.9 27.0 27.1 27.2 27.3 27.4 27.5 27.6 27.7 27.8 27.9 Diffraction Angle (deg) Two-Theta (deg) Temperature range: RT - 2000K Phase transformation: Tetragonal  Cubic and Tetragonal Unpublished work supported by US DOE EERE and BES. Y. Gao,1 J. Bai,2J. Wang 3 1 GE, 2Oak Ridge National Laboratory, 3Brookhaven National Laboratory

21. Pt-Cu Catalysts for Polymer Electrolyte Membrane Fuel Cells (PEMFC) • PEMFCs • Pt catalyst in cathode is inefficient & expensive. • Dealloyed Cu3Pt nanoparticle catalysts are more active & use less Pt Cu Time Pt • X-ray studies show: • Dealloyed Cu3Pt nanoparticle catalyst forms core-shell structure with Pt rich shell • The Pt shell is compressivelystrained & this results in higher catalytic activity • Dynamics of dealloying and stability studied in-situ with X-rays • Cu3Pt catalysts are nearly as stable as pure Pt In-situ X-ray cell Diffraction: SSRL BL11-3 BESAC November 5, 2009

22. Studying Commercial Batteries in Action • Energy dispersive x-ray diffraction (EDXRD) provides an excellent platform for 4D-mapping (3D-spatial plus time/charge-state evolution) measurements of the internal electrochemistry of functioning commercial batteries. • In situ studies were performed on prototypes of batteries designed by GE for hybrid diesel locomotives. EDXRD measurements revealed local electrochemical kinetics in unprecedented levels of detail deep inside of commercial-size batteries. • GE has recently announced that it will build a 100 Millions manufacturing facility in upstate New York to produce Sodium metal halide battery, and will use EDXDR at the NSLS to improve the performance of them. Cross-sectional x-ray diffraction patterns taken at various times during charging of a Na/MCl2 NaCl/M battery GE chemical engineer Charles Iacovangelo, Advanced Battery Project Leader, holds a sodium metal halide battery cell. J. Rijssenbeek et al, “In-situ Spatial and Temporal Studies of Electrochemistry in Functioning Advanced Prototype Batteries,” submitted to Microscopy and Microanalysis Conference, Richmond (2009).

23. Organic Solar Cells Organic photovoltaics show promise for low cost flexible solar cells sunlight Active Layer PCBM (fullerene) P3HT (polymer) • For maximum efficiency, the polymer and fullerene (blue and red) must phase separate on 5-10 nm lengths, but so far this has been poorly characterized. • Small angle x-ray scattering was used to quantify this morphology (plot at far right) including the average distance between polymer/fullerene interfaces & how this depends on solar cell processing • X-ray diffraction was used to characterize polymer/fullerene molecular packing & how this affects solar cell performance • These studies permit rationaleoptimization of solar cell processing and materials 2D slice of morphology green = polymer white = fullerene box size = 50 nm BESAC November 5, 2009

24. Natural Photosynthesis New insights into the water splitting mechanism At the heart of the photosynthetic complex in natural systems lies an active site with a cluster of four Mn (red dots) and one Ca (green dot) atoms. Amino acids (ligands) in the surrounding protein are thought to maintain the specific structure necessary for catalytic activity. Extended X-ray Absorption Fine Structure (EXAFS) analysis revealed significant structural changes in the mutant that particularly affect the integrity of the Mn-Ca cluster. Glutamate The structural changes result in a block of the S-cycle and loss of water splitting activity, showing that His 332 is essential for proper function. The histidine residue at site 332 was replaced by a glutamate using site directed mutagenesis. X Yachandra, Yano & Sauer, LBNL

25. X-ray Light Sources are Revolutionizing Biology • The Protein Data Bank archive contains the structures of proteins, nucleic acids, and complex assemblies. Synchrotrons account for 70.6% of all structures (1995-2009 to date). • These structures are used by researchers world wide in the process of understanding the functions of biologically important proteins and developing new pharmaceuticals to combat disease. Advanced Photon Source 7227 National Synchrotron Light Source 4391 Advanced Light Source 2729 Stanford Synchrotron Radiation Laboratory 2621 European Synchrotron Radiation Facility (France) 5868 EMBL/DESY (Germany) 2080 Swiss Light Source 1170 SPring-8 (Japan) 2444 Photon Factory (Japan) 1449 BESAC November 5, 2009

26. 2009 Nobel Prize in Chemistry based on X-ray Crystallography Venkatraman Ramakrishnan Ada Yonath Thomas Steitz • Three molecular biologists who mapped the structure and inner workings of the ribosome — the cell's machinery for churning out proteins from the genetic code — have won the Nobel Prize in Chemistry in 2009. • Venkatraman Ramakrishnan, who works at the Medical Research Council's Laboratory of Molecular Biology in Cambridge, UK; Ada Yonath of the Weizmann Institute of Science in Rehovot, Israel, and Thomas Steitz at Yale University in New Haven, Connecticut, share the prize equally. BESAC November 5, 2009

27. Seminal Work for 2009 Nobel Prize in Chemistry Conducted at DOE Light Sources Support from US DOE-SC and NIH National Center for Research Resources • Ribosome translates the genetic instructions encoded by DNA into chains of amino acids that make up proteins. The ribosome is composed of two subunits: 30S, which reads the code; and 50S, which links up the amino acids. The structures of 30S and 50S have been crucial to understanding everything from how the ribosome achieves its amazing precision to how different antibiotics bind to the ribosome, knowledge that could help researchers come to grips with the problem of multiresistant bacteria. • Starting in the late 1990s, Ramakrishnan and Steitz used x-ray crystallography at the NSLS to gather structures of these two ribosome subunits, Ramakrishnan on 30S and Steitz on 50S. • Steitz, Ramakrishnan, and Yohath also performed studies at the APS; Although most of the Argonne Nobel-related work was performed at the SBC's beamline at the APS, Steitz and Yonath also used two other APS beamlines: GMCA-CAT and BIOCARS. • Steitz also performed work at the ALS. Yonath also did some of her early work at SSRL related to developing the cryo-cooling of ribosome particles. The 50S subunit structure at 9Å resolution (left, 1998), 5Å resolution (middle, 1999), and 2.4Å resolution (right, 2000) (From Ban et al., 1998; 1999; 2000). BESAC November 5, 2009

28. Reading the Genetic Code: How Does DNA Transcription Occur? How Is It Regulated? The SSRL Structural Molecular Program is funded by DOE-BER, NIH-NCRR and NIH-NIGMS • Transcription is the process by which DNA is “read” and converted into a message that directs protein synthesis with extremely high fidelity. Protein synthesis is carried out by the ribosome (the focus of the 2009 Chemistry Nobel Prize) • Three main stages are initiation, elongation and termination, which are carried by an exceedingly complex molecular machine and associated proteins (RNA Polymerase-II) • Synchrotron-enabled studies have provided molecular-level insight into the function of this molecular machine • Most of the synchrotron work was performed at SSRL and strongly enabled by beam line automation and robotics This structural information now serves to guide the development of new antibiotics Roger Kornberg receiving the 2006 Nobel Prize in Chemistry for his research on RNA Polymerase II