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Chemistry in DOE’s Office of Science Dr. Patricia M. Dehmer Director, Office of Basic Chemistry in DOE’s Office of Science Dr. Patricia M. Dehmer Director, Office of Basic Energy Sciences Office of Science U. S. Department of Energy 20 April 2004 American Chemical Society http: //www. science. doe. g

§ The $3. 5 billion Office of Science (SC) is the primary source of § The $3. 5 billion Office of Science (SC) is the primary source of U. S. support for the physical sciences. § Provides over 40% of federal support to the physical sciences (e. g. 90% of high energy and nuclear physics, >1/2 of catalysis, 1/4 of nanoscience) § Provides sole support to select sub-fields (e. g. heavy element chemistry) § Manages long term, high risk, multidisciplinary science programs to support DOE missions § Directly supports the research of 15, 000 Ph. Ds, postdocs, and graduate students § SC constructs and operates large scientific facilities for the broad U. S. scientific community. § Particle accelerators, light sources & neutron sources, nanotechnology research centers, and other specialized facilities are used by more than 19, 000 researchers every year based on peer reviewed proposals. About half of the users come from the 2

Department of Energy Organization DP NN EM FE SC RW EE/R E NE 3 Department of Energy Organization DP NN EM FE SC RW EE/R E NE 3

DOE’s Office of Science Director Raymond L. Orbach BES (most of chemistry in SC DOE’s Office of Science Director Raymond L. Orbach BES (most of chemistry in SC is BER here) (some chemistry is here, too) Principal Deputy Director James F. Decker Deputy Director for Operations Milton D. Johnson Chief of Staff Jeff Salmon Office of Advanced Office of Basic Biological and Office of Fusion Scientific Energy Sciences Environmental Res Energy Sciences Computing Res. Associate Director C. Edward Oliver Office of High Energy Physics Office of Nuclear Physics Associate Director Associate Director Patricia Dehmer Aristides Patrinos N. Anne Davies Robin Staffin Dennis Kovar BES … is one of the Nation's largest sponsors of basic research, with a budget of ~$1 B; … supports research in ~150 academic institutions and 13 DOE laboratories; … supports world-class scientific user facilities; and … is uniquely responsible in the Federal government for supporting fundamental research in materials sciences, chemistry, geosciences, and 4

Office of Science Major Research Areas Chemistry topics shown in color Condensed Matter and Office of Science Major Research Areas Chemistry topics shown in color Condensed Matter and Materials Physics Chemical Sciences Life Sciences u Biomolecular Materials u Human Genome u Analytical Chemistry u. Catalysis u Structural Biology u Atomic, Molecular & Optical Physics u. Ceramics u Microbial Genome u Advanced Batteries & Fuel Cells u Condensed Matter Physics u Low Dose Radiation Research u Chemical Kinetics u Corrosion u Functional Genomics u Chemical Physics u Electronic Properties of Materials u Human Subjects in Research u. Catalysis Homogeneous and u Experimental Techniques & Instrument. Heterogeneous Phase Devel u Structural Biology Facilities u Intermetallic lloys A u Genome Instrumentation u ombustion Dynamics C u Magnetism and Magnetic Materials u Computational & Structural Biology u Electrochemistry u Materials Physics and Chemistry u Heavy Element Chemistry Medical Sciences u Mechanical and Physical Behavior u Interfacial Chemistry u Metallic Glasses u Molecular Radiopharmaceutical Development u Organometallic Chemistry u Metallurgy, Metal Forming, Welding & Joining u Boron Neutron Capture Therapy u Photochemistry u Neutron and Photon Scattering u Molecular Nuclear Medical Imaging u Photosynthetic Mechanisms u Nondestructive Evaluation u Imaging Gene Expression u Radiation Effects u Photovoltaics uiomedical Engineering B u Separations Science u Polymer Science u Solar Energy Conversion Environmental Sciences u Radiation Effects u Theory, Modeling, & Computer Simulation u u Solid Dynamics Decade to Century Climate Modeling u Thermophysical Properties u Structural Characterization u Atmospheric Radiation Measurement (ARM) Biosciences u Superconductivity u Atmospheric Science & Chemistry u Surface Science uarbon Cycle Research C u Bioenergetics u Synthesis and Processing Science u Ocean Sciences u Biomaterials and Biocatalysis u u Theory, Modeling, & Computer Simulation Photosynthetic Mechanisms Ecosystem Function and Response u u Information & Integration u Plant and Microbial Sciences Geosciences u Integrated Assessment of Climate Change u Plant Genomics u Geochemistry of Mineral Interactions fluid u Bioremediation of Metals & Radionuclides u Geophysical Interrogation of Earth’s Crust Physics u Environmental Molecular Sciences Lab u Rock fluid Dynamics u High Energy and Particle Physics Mathematics and Advanced Computing u Heavy Ion & Medium Energy Nuclear uinear Algebra Libraries L Physics u Scientific Computing & Network Testbeds u Accelerator and Detector R&D u BES Basic Energy Sciences u Advanced Computer Science u Particle Astrophysics u HENP- High Energy/Nuclear Physics/Fusion u Applied Mathematics u u BER Physics Theory Biological & Environmental Research u Advanced Computing Facilities u ASCRAdvanced Scientific Computing Res u Plasma Physics Advanced Computing Software and u Advanced Fusion Designs & Specializedu Materials Collaboratoryools T 5

ACS Technical Divisions § § § § § § § § § Agricultural & ACS Technical Divisions § § § § § § § § § Agricultural & Food Chemistry Agrochemicals Analytical Chemistry Biochemical Technology Biological Chemistry Business Development & Management Carbohydrate Chemistry Cellulose, Paper & Textile Chemical Education Chemical Health & Safety Chemical Information Chemical Technicians Chemical Toxicology Chemistry & the Law Colloid & Surface Chemistry Computers in Chemistry § Environmental Chemistry Fertilizer & Soil Chemistry Fluorine Chemistry Fuel Chemistry Geochemistry History of Chemistry Industrial & Engineering Chemistry Laboratory Automation Inorganic Chemistry Medicinal Chemistry Nuclear Chemistry & Technology Organic Chemistry Petroleum Chemistry Physical Chemistry Polymeric Materials: Science & Engineering Professional Relations Rubber Small Chemical Businesses Topics addressed by DOE’s Office of Science 6

U. S. Department of Energy Office of Science The Office of Science FY 05 U. S. Department of Energy Office of Science The Office of Science FY 05 Budget Request

BES Chemical Sciences, Geosciences, and Biosciences Division Budget ~ $220 M Photochemistry & Radiation BES Chemical Sciences, Geosciences, and Biosciences Division Budget ~ $220 M Photochemistry & Radiation Research Energy Biosciences Chemical Physics AMO Science SBIR Catalysis & Chemical Transformations Facilities GPE GPP Separations & Analysis Heavy Element Chemistry Chemical Energy & Chemical Engineering Geosciences 8

BASIC ENERGY SCIENCES -- Serving the Present, Shaping the Future Science that addresses the BASIC ENERGY SCIENCES -- Serving the Present, Shaping the Future Science that addresses the DOE mission and the importance of basic research in chemistry 9

Basic Research for a Secure Energy Future Supply, End Use, and Carbon Management Global Basic Research for a Secure Energy Future Supply, End Use, and Carbon Management Global Climate Change Science Policy Fossil Carbon Energy Sources Non-Carbon Energy Sources Carbon Recycle Energy Consumption CO 2 Sequestration Coal Nuclear Fission Natural Transportation Geologic Petroleum Nuclear Fusion Synthetic Buildings Terrestrial Natural Gas Hydrogen Industrial Ocean Oil shale, tar sands, hydrates, … Geothermal Hydroelectric Solar Wind Conservation and Efficiency

The Energy Problem § Fossil fuels provide about 85% of the world’s energy. Although The Energy Problem § Fossil fuels provide about 85% of the world’s energy. Although reserves are adequate for the next 50 to 100 years, there are two reasons to seek alternative energy sources now: § The largest reserves of one of the most important fossil fuels, petroleum, reside outside the U. S. in politically unstable regions of the world. § The production and release of carbon dioxide into the atmosphere pose the risk of global warming. Workshop: October 21 -25, 2002 Report: March 2003 Dr. John Stringer, EPRI, Chair Dr. Linda Horton, ORNL, Co-Chair § All of the alternatives to fossil fuels, even when summed together, today make at best marginal contributions to energy production. § The BESAC report highlighted 37 proposed research directions, most of which already were represented in the BES portfolio of activities 11

Basic Research Needs for the Hydrogen Economy § There exists an enormous gap between Basic Research Needs for the Hydrogen Economy § There exists an enormous gap between present state-of-the-art capabilities and requirements that will allow hydrogen to be competitive with today’s energy technologies: § Production: 9 M tons 40 M tons (vehicles) § Storage: 4. 4 MJ/L (10 K psi gas) 9. 72 MJ/L § Fuel cells: $3, 000/k. W $35/k. W (gasoline engine) § Major R&D efforts will be required: Volumetric Energy Density (MJ / L) § Simple improvements of today’s technologies will not meet requirements § Technical barriers can be overcome only with high risk/high payoff basic research 30 Workshop: May 13 -15, 2003 Report: Summer 2003 gasoline 20 compressed gas H 2 liquid H 2 10 0 0 complex hydrides proposed DOE goal chemical hydrides 10 20 30 Gravimetric Energy Density (MJ/kg) 40 This was the first comprehensive study devoted entirely to the basic research needs associated with a future hydrogen economy.

asic Research for Hydrogen Production, Storage, and Us May 13 -15, 2003 Workshop Chair: asic Research for Hydrogen Production, Storage, and Us May 13 -15, 2003 Workshop Chair: Millie Dresselhaus (MIT) Associate Chairs: George Crabtree (ANL) Michelle Buchanan (ORNL) Breakout Sessions: Hydrogen Production Tom Mallouk, PSU & Laurie Mets, U. Chicago Hydrogen Storage and Distribution Kathy Taylor, GM (retired) & Puru Jena, VCU Fuel Cells and Novel Fuel Cell Materials Frank Di. Salvo, Cornell & Tom Zawodzinski, CWRU Pre-Workshop Briefings by EERE: Hydrogen Storage Jo. Ann Milliken Fuel Cells Nancy Garland Hydrogen Production Mark Paster Workshop Plenary Session Speakers: Steve Chalk (DOE-EERE) -- overview George Thomas (SNL-CA) -- storage Scott Jorgensen (GM) -- storage Jae Edmonds (PNNL) -- environmental Jay Keller (SNL-CA) – hydrogen safety Charge: To identify fundamental research needs and opportunities in hydrogen production, storage, and use, with a focus on new, emerging and scientifically challenging areas that have the potential to have significant impact in science and technologies. Highlighted areas will include improved and new materials and processes for hydrogen generation and storage, and for future generations of fuel cells for effective energy conversion.

Planned BES Solicitation for Basic Research in Support of the President’s Hydrogen Fuel Initiative Planned BES Solicitation for Basic Research in Support of the President’s Hydrogen Fuel Initiative § Approximately $21. 5 million will be awarded in FY 2005, pending appropriations. § Separate solicitations for universities and FFRDCs are planned to be issued in May 2004. Preapplications are required. Tentative timeline: - July 15, 2004 - September 1, 2004 - January 1, 2005 - June - July 2005 Preapplications due Decisions on preapplications sent to PIs Full proposals due Awards made § The solicitation will request preapplications for innovative basic research proposals to establish the scientific basis that underpins the physical, chemical, and biological processes governing the interaction of hydrogen with materials. § Five All five high priority research directions will high-priority research directions will be the focus of the solicitations: rely heavily on fundamental research § Novel Materials for Hydrogen Storage in § Membranes for Separation, Purification, and Ion Transport chemistry § Design of Catalysts at the Nanoscale § Solar Hydrogen Production § Bio-Inspired Materials and Processes http: //www. sc. doe. gov/bes/hydrogen. pdf § The distribution of funds between universities and FFRDCs awards and 14

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BES Participation in Coordination Activities DOE § Hydrogen Posture Plan - EERE, FE, NE, BES Participation in Coordination Activities DOE § Hydrogen Posture Plan - EERE, FE, NE, SC § Assisted in EERE Hydrogen Storage Grand Challenge solicitation and proposal review § Assisted in EERE Hydrogen Production solicitation and proposal review § Will Coordinate with EERE, NE, FE on BES Hydrogen solicitation and proposal review OSTP Hydrogen R&D Task Force Group § Participation by DOC, DOD, DOE, DOT, DOS, CIA, EPA, NASA, NIST, NSF, USDA § Developed Taxonomy of Research Directions to facilitate interagency coordination § Lead “Fundamental Research” subgroup to develop 10 -year interagency coordination plans International Hydrogen Activities § Participated in multi-lateral and bi-lateral Hydrogen Meetings. IPHE, US/European Commission, US/Canada, US/India, US/United Kingdom, IEA Hydrogen Coordination Group § Topics of Discussion: Hydrogen Production, Carbon Sequestration, Storage, Delivery, Fuel Cells, Codes and Standards,

BES Outreach Activities § OMB/OSTP Briefing and SC Briefing § American Physical Society March BES Outreach Activities § OMB/OSTP Briefing and SC Briefing § American Physical Society March Meeting (March 22 -26, 2004) Basic Research for the Hydrogen Economy Symposium § American Chemical Society National Meeting (March 28 – April 1, 2004) Hydrogen Symposium § Materials Research Society Spring Meeting (April 12 -16, 2004) Federal Funding Workshop – Hydrogen R&D Needs and Opportunities § Council for Chemical Research (April 17 -20, 2004) Hydrogen Forum § Materials Research Society Fall Meeting (November 29 - December 3, 2004) Hydrogen Storage Symposium § Physics Today - article by Dresselhaus, Buchanan, Crabtree § IUMRS Facets - article by Dresselhaus, Buchanan, Crabtree § Nova special program on hydrogen- consultants are Nate Lewis, Millie Dresselhaus § Interviews by Jim Lehrer Newshour § Interviews by Brazil Major TV Talk Show / Newspaper § Interview by National Public Radio

BASIC ENERGY SCIENCES -- Serving the Present, Shaping the Future Scientific user facilities and BASIC ENERGY SCIENCES -- Serving the Present, Shaping the Future Scientific user facilities and their role in chemistry research 18

BES Scientific User Facilities Materials Preparation Center Electron Microscopy Center for Materials Research Center BES Scientific User Facilities Materials Preparation Center Electron Microscopy Center for Materials Research Center for Nanoscale Materials Advanced Light Source Advanced Photon Source Intense Pulsed Neutron Source National Center for Electron Microscopy Center for Microanalysis of Materials Center for Functional Nanomaterials National Synchrotron Light Source Molecular Foundry Stanford Synchrotron Radiation Lab Spallation Neutron Source Linac Coherent Light Source Center for Nanophase Materials Sciences Combustion Research Facility Shared Research Equipment Program Los Alamos Neutron Science Center for Integrated Nanotechnologies High-Flux Isotope Reactor Pulse Radiolysis Facility • 4 Synchrotron Radiation Light Sources • Linac Coherent Light Source (PED) • 4 High-Flux Neutron Sources (SNS under construction) • 4 Electron Beam Microcharacterization Centers • 5 Nanoscale Science Research Centers (PED and construction) • 3 Special Purpose Centers 19

Number of Light Source Users by Discipline User Profile by Discipline of Experiments 8, Number of Light Source Users by Discipline User Profile by Discipline of Experiments 8, 000 100% 7, 500 90% 7, 000 6, 500 80% 6, 000 Percent of Users 70% 5, 500 5, 000 60% 4, 500 50% 4, 000 3, 500 40% 3, 000 2, 500 30% 2, 000 20% Total Number of Users 10% 0% 1, 500 1, 000 Fiscal Year Who funds the light sources? The Basic Energy Sciences program provides complete support for the operations of the facilities. Furthermore, BES continues as the dominant supporter of research in the physical sciences, providing as much as 85% of all federal funds for beamlines, instruments, and PI support. Many other agencies, industries, and private sponsors provide support for instrumentation and research in specialized areas such as protein crystallography. 500 - 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 The number of researchers using the light sources is expected to reach >>10, 000 annually when beamlines are fully instrumented. Other Life Sciences Chemical Sciences Geosciences & Environmental Science Applied Science/Engineering Optical/General Physics Materials Sciences Total Number of Users 20

Evolution of Machines for Synchrotron Radiation 3 rd generation synchrotron sources ● ● ● Evolution of Machines for Synchrotron Radiation 3 rd generation synchrotron sources ● ● ● XFELs Another >10 billion increase in peak brilliance and femtosecond-length pulses ● ~ 1 trillion A rate of increase greater than that of computer storage density ● 21

The Linac Coherent Light Source (LCLS) § The LCLS is a proposed x-ray free The Linac Coherent Light Source (LCLS) § The LCLS is a proposed x-ray free electron laser (FEL) for FEL physics in the hard x-ray regime and for studies of structure and function of chemical, physical, and biological systems. § The main components of the LCLS are a photocathode RF-gun to create the electron beam, the last 1 km of the SLAC linac, of bunch Need (CD-0) approved June 2001 § Justificationtwo. Missioncompressors, a 100 -m long undulator, x-ray optics, and experimental stations. § Preliminary Baseline Range (CD-1) approved September 2002 § Long-lead Procurement Baseline (CD-2 a) was approved July 2003 § Optimum schedule has commissioning in FY 2008. § Time averaged brightness 2 -4 orders of magnitude greater than 3 rd generation sources § Peak brightness 10 orders of magnitude greater than 3 rd generation sources § 230 fs pulses initially; with much shorter to be developed § Transversely coherent radiation

The Spallation Neutron Source (SNS) 23 The Spallation Neutron Source (SNS) 23

BES National User Facilities for Nanoscale Science Facilities (under Construction) for the Synthesis, Characterization, BES National User Facilities for Nanoscale Science Facilities (under Construction) for the Synthesis, Characterization, and Study of Nanoscale Materials All five DOE Nanoscale Science Research Centers are in construction, with commissioning beginning in FY 2006. ($114 M in engineering design and construction in FY 2005) Center for Functional Nanomaterials (Brookhaven National Laboratory) Center for Nanoscale Materials (Argonne National Laboratory) Center for Nanophase Materials Sciences (Oak Ridge National Laboratory) Molecular Foundry (Lawrence Berkeley National Laboratory) Center for Integrated Nanotechnologies (Sandia & Los Alamos National Labs) 24

Celebrations Molecular Foundry Ceremonial Groundbreaking Lawrence Berkeley National Laboratory January 30, 2004 (l-r, Congressman Celebrations Molecular Foundry Ceremonial Groundbreaking Lawrence Berkeley National Laboratory January 30, 2004 (l-r, Congressman Mike Honda, Paul Alivisatos, Patricia Dehmer, Sean Randolph, Charles Shank) Center for Nanophase Materials Sciences Ceremonial Groundbreaking Oak Ridge National Laboratory, July 18, 2003 (l-r, Raymond Orbach, Senator Lamar Alexander, 25

The Spallation Neutron Source (SNS) 26 The Spallation Neutron Source (SNS) 26

Office of Science 20 -year Facilities Outlook § SC Associate Directors developed initial lists Office of Science 20 -year Facilities Outlook § SC Associate Directors developed initial lists of new and upgraded facilities, totaling 46 facilities § SC Advisory Committees were asked to add/subtract (list grew to 53) and assess all according to two criteria: § Importance of the science § Readiness for construction § Used “Biggert” authorization as optimistic, arbitrary funding envelope § Ray Orbach prioritized according to importance of science and relevance to DOE mission, based on Advisory Committee assessments and consultation with Associate Directors, and fit facilities under envelope § Twenty-eight of fifty-three facilities made 27

The Prioritized List of New/Upgraded Facilities 28 The Prioritized List of New/Upgraded Facilities 28

Current Office of Science Facilities Basic Energy Sciences LIGHT SOURCES Advanced Light Source (LBNL) Current Office of Science Facilities Basic Energy Sciences LIGHT SOURCES Advanced Light Source (LBNL) Advanced Photon Source (ANL) National Synchrotron Light Source (BNL) Stanford Synchrotron Radiation Laboratory (SLAC) Linac Coherent Light Source (SLAC) NEUTRON SOURCES High-Flux Isotope Reactor (ORNL) Intense Pulsed Neutron Source (ANL) Los Alamos Neutron Science Center (LANL) Spallation Neutron Source (ORNL) MICROCHARACTERIZATION Center for Microanalysis of Materials (Uof. I) Electron Microscopy Center (ANL) National Center for Electron Microscopy (LBNL) Shared Research Equipment Program (ORNL) SPECIALIZED SINGLE-PURPOSE CENTERS Combustion Research Facility (LANL) Materials Preparation Center (Ames Lab) Pulse Radiolysis Facility (Notre Dame U. ) NANOSCALE SCIENCE RESEARCH CENTERS Center for Nanophase Materials Sciences (ORNL) Molecular Foundry (LBNL) Center for Integrated Nanotechnologies (SNL, LANL) Center for Nanoscale Materials (ANL) Center for Functional Nanomaterials (BNL) Biological and Environmental Research William R. Wiley Environmental Molecular Sciences Laboratory Joint Genome Institute (JGI) Laboratory of Comparative and Functional Gemonics Atmospheric Radiation Measurement (ARM) Facilities Ameri. Flux Free-Air Carbon Dioxide Enrichment (FACE) Facilities Natural and Accelerated Bioremediation Research Field Research Center High Energy Physics Fermi National Accelerator Laboratory (Fermilab) -Tevatron Antiproton-Proton Collider -800 Ge. V Fixed Target Program Stanford Linear Accelerator Center (SLAC) -Linear Collider (SLC) -91 Gev and 50 Gev Fixed Target Program -B-factory Nuclear Physics LOW ENERGY HEAVY-ION BEAM FACILITIES Argonne Tandem Linear Accelerator System (ATLAS) 88 -Inch Cyclotron Holifield Radioactive Ion Beam Facility NON-ACCELERATOR NUCLEAR PHYSICS FACILITIES Sudbury Neutrino Observatory (SNO) ELECTRON BEAM ACCELERATORS Thomas Jefferson National Accelerator Facility (TJNAF) Bates Linear Accelerator Facility Alternating Gradient Synchrotron (AGS) COLLIDING BEAM HEAVY ION ACCELERATORS Relativistic Heavy Ion Collider (RHIC) Fusion Energy Sciences Princeton Plasma Physics Laboratory (PPPL) Alcator C-Modified DIII-D Advanced Scientific Computing Research National Energy Research Scientific Computing (NERSC) Center 29