Division of Chemical Sciences, Geosciences & Biosciences BESAC News from Chemical Sciences, Geosciences and Biosciences Division November 5, 2002 Walter J. Stevens Director Division website:

Division of Chemical Sciences, Geosciences & Biosciences Chemical Sciences, Geosciences, and Biosciences Division Walter J. Stevens, Director Karen Talamini, Program Analyst Carolyn Dorsey, Secretary William Millman Vacant, Proc. Tech. Molecular Processes and Geosciences Fundamental Interactions Allan Laufer Sharon Bowser, Proc. Tech. Energy Biosciences Research Gregory Dilworth Patricia Snyder, Proc. Tech. Catalysis and Chemical Transformation Separations and Analysis Chemical Energy and Chemical Engineering Heavy Element Chemistry Raul Miranda Julie d'Itri, U. Pittsburgh Paul Maupin u Vacant John Miller Lester Morss Norman Edelstein, LBNL Nicholas Woodward l Roger Turpening, MTU Geosciences Research Photochemistry & Radiation Research Chemical Physics Atomic, Molecular, and Optical Science Facility Operations Eric Rohlfing William Kirchhoff u Frank Tully, SNL u Vacant Mary Gress William Millman William Kirchhoff Plant Sciences Biochemistry and Biophysics Gregory Dilworth James Tavares Sharlene Weatherwax Theoretical and Computational Chemistry Vacant  Detailee Detailee (1/4 time) IPA

Division of Chemical Sciences, Geosciences & Biosciences Division Staffing Update New Permanent Technical Staff Dr. John Miller - Separations & Analysis Dr. Lester Morss- Heavy Element Continuing Temporary Technical Staff Dr. Roger Turpening- Geophysics (MTU) Dr. Julie d’Itri - Catalysis (Pitt) Dr. Frank Tully- Chemical Phys. (SNL-CA) Departing Temporary Technical Staff Dr. Henry Shaw (Oct)- HEC/S&A (LLNL) Open Positions Procurement Technician Program Director for Computational and Theoretical Chemistry Detailee for Condensed Phase Chemical Physics Detailee for Electrochemistry

Division of Chemical Sciences, Geosciences & Biosciences Fundamental research in condensed matter physics and materials sciences, chemistry, geosciences, biosciences relating to energy, and engineering Major scientific user facilities including 4 synchrotron light sources, 3 neutron sources, 4 electron beam micro- characterization facilities, and 4 specialized facilities. $1.4B Spallation Neutron Source under construction Basic Energy Sciences MaterialsSciencesandEngineering$547.9M Chemical Sciences, Geosciences and Biosciences $220.1M Construction$251.6M BES FY03 Budget Request Total $1,019.6M

Division of Chemical Sciences, Geosciences & Biosciences The FY 2003 Budget Provided Increases for Research … Photochemistry and Radiation Research Catalysis and Chemical Transformation Separations and Analyses Heavy Element Chemistry 26,298 25,464 14,393 8,154 26, ,779 12,967 7,637 29,163 31,333 14,407 8,637 3,099 6,554 1,440 1,000 FY 2001FY 2002FY 2003$Change (dollars in thousands)

Division of Chemical Sciences, Geosciences & Biosciences FY2003 Budget Request AMO Science Chemical Physics Photochemistry & Radiation Research Biosciences Catalysis & Chemical Transformations Separations & Analysis Heavy Element Chemistry Geosciences Chemical Energy & Chemical Engineering GPP GPE Facilities SBIR

Division of Chemical Sciences, Geosciences & Biosciences New Solicitations in FY 2002 Nanoscale Science, Engineering, and Technology Universities ($10.1M awarded) 532 preapplications received; 194 encouraged; 341 formal applications 19 grants totaling $5.3M funded from Chemical Sciences, Geosciences and Biosciences Division 27 grants totaling $4.8M funded from Materials Sciences & Engineering Division DOE Laboratories ($7.9M awarded) Submissions were restricted to 4 proposals per laboratory 37 proposals received 12 awards funded, with most receiving partial funding

Division of Chemical Sciences, Geosciences & Biosciences BESAC/ASCAC Subpanel Workshop on Theory and Modeling in Nanoscience May , 2002 San Francisco, California Organizing Committee Bill McCurdy, Co-Chair and BESAC Representative, LBNL Ellen Stechel, Co-Chair and ASCAC Representative, Ford Motor Company Peter Cummings, The University of Tennessee Bruce Hendrickson, Sandia National Laboratories David Keyes, Old Dominion University Purpose Identify the challenges and opportunities for theory, modeling and simulation in nanoscience and nanotechnology. Investigate the role of applied mathematics and computer science in meeting those challenges.

Division of Chemical Sciences, Geosciences & Biosciences Theory and Modeling in Nanoscience (joint with Advanced Scientific Computing Research) $3.0M from ASCR $1.5M from Materials Science and Engineering $1.5M from Chemical Sciences, Geosciences, and Biosciences Collaborative projects between applied mathematicians and computational scientists to advance our ability to predict the structure and properties of nanoscale materials, and to understand the relationships between properties and composition, structure, and size. Planned Solicitation in FY2003

Division of Chemical Sciences, Geosciences & Biosciences BESAC Subpanel Workshop on Opportunities for Catalysis Science in the 21st Century Chairman: Mike White, University of Texas Gaithersburg, Maryland May 14 – 16, 2002 Ten Breakout Sessions 1. Catalysis design driven by fundamental research 2. Linking basic research to applications through collaborations 3. Biocatalysis 4. Homogeneous catalysis 5. National facilities—photons, neutrons and end stations 6. Spatially resolved and atom specific microscopy and spectrosocopy 7. Tuning reactivity by tailoring nanostructures 8. Theory, modeling and simulation 9. Dynamics and kinetics 10. Synthesis of nanostructured materials for catalytic applications Plenary Presentations Mike White’s Presentation to BESAC:

Opportunities for Catalysis Science in the 21 st Century “BESAC recommends” … the creation of new and innovative approaches to research in catalysis with the following characteristics:  multiple investigator, multi-institutional teams presenting novel approaches to integrating the various aspects of catalysis (heterogeneous, homogeneous and biological);  the integration of catalytic research with advanced experimental techniques, theory and modeling, and advanced approaches to synthesis (including areas such as combinatorial chemistry) and nano-fabrication;  participation by investigators outside of the conventional catalysis arena;  interaction with the DOE Nanoscale Science Research Centers and the national user facilities;  methods such as virtual access to enhance involvement of students from other institutions and industrial users from throughout the country;  cognizance and mitigation of the barriers to the implementation of new understanding and new processes in real world applications of catalysis. The new chemistry: Controlling chemical reactivity with designer catalysts 11

Division of Chemical Sciences, Geosciences & Biosciences Catalysis Science Designing and Controlling Chemical Reactivity $6.5M from Chemical Sciences, Geosciences, and Biosciences Multidisciplinary projects aimed at understanding and controlling catalysis at the molecular level. Synthesis, structure, kinetics, dynamics, and structure/function relationships. New tools, new theories and models, new approaches. Planned Solicitation in FY2003

Division of Chemical Sciences, Geosciences & Biosciences CSGB Workshop on Water and Radiation Chemistry Richland, Washington September 25-28, 2002 Understanding the Role of Water on Electron-Initiated Processes and Radical Chemistry Goal: to identify both the important questions in electron-driven processes and radical chemistry in aqueous systems and the most promising approaches to solving these problems. 50 Participants Workshop report will be submitted to the Journal of Physical Chemistry B

Division of Chemical Sciences, Geosciences & Biosciences BES Workshop On Basic Research Needs to Counter Terrorism February 28 – March 1, 2002 Gaithersburg, Maryland Identify critical science issues and opportunities in research areas supported by BES that will be important to our Nation's ability to detect, prevent, protect against, and respond to future terrorist threats. Objective A report is available that summarizes the presentations and discussions and includes recommendations for future basic research investment needs. Outcome Walter J. Stevens BES Lead Workshop Chair Terry Michalske, SNL Jay Davis, National Security Fellow, LLNL and former Director, Defense Threats Reduction Agency Keynote Speaker

Division of Chemical Sciences, Geosciences & Biosciences Chemical Threats Biological Threats Radiological and Nuclear Threats Including conventional explosives and toxic chemicals such as choking agents, blood agents, blister agents, nerve agents, and byproducts of their manufacture. Including bacteria, rickettsiae, viruses, fungi, and toxins. Gram for gram much more deadly than chemical agents. Can be bioengineered. Including nuclear explosives and radioactive materials and byproducts of their manufacture. FOCUS AREAS Scientific issues underlying the detection, containment, sampling, analysis, decontamination, and destruction of: BES Workshop On Basic Research Needs to Counter Terrorism

Division of Chemical Sciences, Geosciences & Biosciences Proposed Department of Homeland Security Proposed Research Structure Intramural Research (mostly classified) at DOE National Labs Extramural Research (mostly unclassified; management?) Security Advanced Research Projects Agency (SARPA) Measurement Standards (with NIST?) Impact on DOE Some parts of DOE transferred to DHS Nuclear anti-smuggling Chemical and biological non-proliferation Pathogen sequencing DHS access to DOE National Laboratories Work for others or joint sponsorship? The President has proposed the creation of the Department of Homeland Security. This will be the most significant transformation of the U.S. government in over a half-century. The creation of this cabinet-level agency is an important step in the President's national strategy for homeland security.

Division of Chemical Sciences, Geosciences & Biosciences Agencies Affected by the Creation of DHS

Division of Chemical Sciences, Geosciences & Biosciences Office of Science and Homeland Security Dr. Harvey Drucker Associate Laboratory Director Argonne National Laboratory Dr. Michael Kluse Associate Laboratory Director Pacific Northwest National Laboratory Dr. Michael A. Kuliasha, Program Director for Homeland Security Oak Ridge National Laboratory Dr. Lawrence Barletta Coordinating Director, LBNL Homeland Security Lawrence Berkeley National Laboratory Mr. Paul Moskowitz Division Head, National Security and Counterterrorism Brookhaven National Laboratory Mr. Lewis D. Meixler Head of Applications Research and Technology Transfer Princeton Plasma Physics Laboratory Dr. Fred Dylla Free Electron Laser Program Manager Thomas Jefferson National Accelerator Laboratory Mr. Jerry Jobe Associate Director for Business Services Stanford Linear Accelerator Center Bruce Chrisman Associate Director for Administration Fermi National Accelerator Laboratory Dr. David Baldwin Program Director for Environmental and Protection Sciences Ames Laboratory National Laboratory Contacts

Division of Chemical Sciences, Geosciences & Biosciences New Nobel Prize Supported by AEC Chemistry Office

Division of Chemical Sciences, Geosciences & Biosciences The Future Planned Workshops Plant Systems Biology UC Riverside, 1/2002 (planning) DC Area, Spring 2003 Electrochemistry TBD

Division of Chemical Sciences, Geosciences & Biosciences The Future Near Term New hire in computational chemistry and modeling. SciDAC Program Elements of Chemical Physics Elements of Photochemistry and Radiation Research Expand catalysis research. $6.5M Solicitation in Catalysis Science Utilize nanoscale science capabilities

Division of Chemical Sciences, Geosciences & Biosciences Long Term Increased emphasis on the interface between the physical and biological sciences. Plant systems biology Increased emphasis on computational science and simulation as a tool for scientific discovery. $6.0M Solicitation in Theory and Modeling in Nanoscale Science Broad impact on all Division programs The Future