1. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Basic Energy Sciences Advisory Committee Report of the Chemical Sciences, Geosciences, and Biosciences Division Office of Basic Energy Sciences Walter J. Stevens, Director walter.stevens@science.doe.gov Phone 301-903-5804 http://www.sc.doe.gov/bes/

2. Catalysis and Chemical Transformation Separations and Analysis Chemical Energy and Chemical Engineering Heavy Element Chemistry Raul Miranda u John Gordon, LANL Paul Maupin John Miller Lester Morss Norman Edelstein, LBNL Nicholas Woodward l IPA (Vacant) Geosciences Research Photochemistry & Radiation Research Chemical Physics Computational and Theoretical Chemistry Atomic, Molecular, and Optical Science William Kirchhoff u Frank Tully, SNL Mary Gress Vacant Plant Sciences Biochemistry and Biophysics James Tavares Sharlene Weatherwax Chemical Sciences, Geosciences, and Biosciences Division Walter Stevens, Director Karen Talamini, Program Analyst Sharon Snead, Secretary William Millman Diane Marceau, Prog. Asst. Molecular Processes and Geosciences Fundamental Interactions Eric Rohlfing Sharon Bowser, Prog. Asst. Energy Biosciences Research James Tavares Patricia Snyder, Prog. Asst. Robert Astheimer F. Don Freeburn Stanley Staten Sharon Long Margie Marrow (Effective 11/03) Director's Office Staff l IPA u Detailee Detailee, 1/4 time, not at HQ October 2003 Patricia Dehmer, Director (Acting) Christie Ashton, Program Analyst Anna Lundy, Secretary Materials Sciences and Engineering Division Materials and Engineering Physics Robert Gottschall Terry Jones, Prog. Asst. Structure & Composition of Materials Mechanical Behavior of Materials & Rad Effects Altaf (Tof) Carim Yok Chen l Michael Kassner, USC Engineering Research Physical Behavior of Materials Synthesis & Processing Science Harriet Kung Jane Zhu u Darryl Sasaki Timothy Fitzsimmons Condensed Matter Phys and Materials Chemistry X-Ray & Neutron Scat. William Oosterhuis Melanie Becker, Prog. Asst. Experimental Condensed Matter Physics Theoretical Condensed Matter Physics Materials Chemistry & Biomolecular Materials James Horwitz Dale Koelling Dick Kelley Aravinda Kini Experimental Program to Stimulate Competitive Research (EPSCoR) Matesh Varma X-ray & Neutron Scattering Helen Kerch Scientific User Facilities Division Patricia Dehmer, Director Mary Jo Martin, Administrative Specialist Office of Basic Energy Sciences Eric Rohlfing u David Ederer, ANL Patricia Dehmer, Director (Acting) Support Staff (Vacant) Spallation Neutron Source (Construction) Jeffrey Hoy X-ray & Neutron Scattering Facilities Pedro Montano Vacant Nanoscale Science Research Centers (Construction) Kristin Bennett Altaf (Tof) Carim Linac Coherent Light Source (Construction) Jeffrey Hoy SNS, LCLS, and X-ray&Neutron Scattering Instrument MIEs Kristin Bennett

3. BES – Where Does the $1 Billion Go? FACILITY OPERATIONS FACILITY OPERATIONS Scientific User Facilities (X-ray and Neutron Scattering Facilities) CONSTRUCTION CONSTRUCTION Scientific User Facilities (the Spallation Neutron Source, 5 Nanoscale Science Research Centers, and the Linac Coherent Light Source) RESEARCH RESEARCH Materials Sciences and Engineering FACILITY OPERATIONS FACILITY OPERATIONS CS,G,B (Combustion Research Facility) SBIR/STTRGPP/GPE ~$1 Billion RESEARCH RESEARCH Chemical Sciences, Geosciences, Biosciences 2002 Appropriation

4. Chemical Sciences, Geosciences, and Biosciences Division Walter Stevens, Director Karen Talamini, Program Analyst Sharon Snead, Secretary William Millman Diane Marceau, Program Assistant Molecular Processes and Geosciences Fundamental Interactions Eric Rohlfing Sharon Bowser, Program Assistant Energy Biosciences Research James Tavares Patricia Snyder, Program Assistant Catalysis and Chemical Transformation Separations and Analysis Chemical Energy and Chemical Engineering Heavy Element Chemistry Raul Miranda  John Gordon, LANL Paul Maupin John Miller Lester Morss Norman Edelstein, LBNL Nicholas Woodward David Lesmes, GWU Geosciences Research Photochemistry & Radiation Research Chemical Physics Atomic, Molecular, and Optical Science Computational and Theoretical Chemistry  David Ederer, ANL William Kirchhoff  Frank Tully, SNL Mary Gress Vacant FTE Plant Sciences Biochemistry and Biophysics James Tavares Sharlene Weatherwax IPA  Detailee Detailee, 1/4 time, not at HQ 14 permanent professional staff (1 vacant) 5 other professional staff (1 vacant) 5 support staff

5. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Core Activities 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

6. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 FY2002FY2003FY2004 Request Chemical Physics33,28532,79533,239 Energy Biosciences31,19030,90831,328 Photochemistry & Radiation Research26,09628,60528,973 Catalysis & Chemical Transformations24,77930,87032,333 Geosciences Research21,25220,95021,232 Separations & Analysis12,96714,19514,387 AMO Science11,81511,64012,275 Chemical Energy & Chemical Engineering10,95310,79510,937 Heavy Element Chemistry7,6378,5108,625 Core Activity Budgets (K$)

7. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Recent Division Activities Linked to BESAC

8. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 BESAC Workshop Report May 14-16, 2002 “Opportunities for Catalysis in the 21st Century” J.M. White (U Texas) – Chair J. Bercaw (Caltech) – Writing Group Chair 75 participants Increases in Catalysis Research

9. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Increases in Catalysis Research FY2003 Solicitation: Catalysis Science Office of Science Notice 03-16 Published December 17, 2002 Letters of Intent submitted by February 5, 2003. Formal applications received by March 26, 2003. $6.5M to be distributed, between universities and National Laboratories GOAL: to develop combined experimental and theoretical approaches to enable molecular-level understanding of catalytic reaction mechanisms, ultimately enabling the prediction of catalytic reactivity at multiple time and length scales. Strongly encouraged are applications which:  integrate physical, chemical, and/or biochemical experimentation with solid state and molecular reactivity theories;  integrate atomistic design of catalytically active sites; molecular, supramolecular or solid-state synthesis; and in-situ, time- and space-resolved, spectroscopy and microscopy;  identify mechanisms and principles common to homogeneous, heterogeneous, and bio catalysis for the purpose of advancing the understanding of catalysis and developing novel chemical or physical functionalities; and  seek to understand and manage catalyst complexity arising from the combination of diverse functionalities, namely chemical, biological, electronic, optical, magnetic, mechanical, thermal, etc.

10. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 62 multi-investigator proposals submitted. Request: $49M for FY03. Multidisciplinary review panel of 28 experts. 11 proposals funded: $7.5M (FY03) Success rate of 15% on a dollar basis 18% on a proposal basis 59 PIs in 19 universities and 3 national laboratories 42 new investigators (new to the DOE-BES Catalysis program) Three-year allocations: $5.3M for national laboratories and $14.8M for universities. Increases in Catalysis Research

11. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Broad: PNNL (Dixon et al.) – Metal-Oxide Catalytic Functionalities U. Delaware (Barteau et al.) – Metal-Alloy Based Catalysts Ames Lab (Pruski et al.) – Molecular-Inorganic Hybrid Material Catalysts Purdue U. (Delgass et al.) – Catalysis Informatics Specific: Emory U. (Musaev et al.) – Inorganic molecular cages: mechanistic principles U. Pittsburgh (Yang et al.) – Achieving atomic resolution in nanoclusters Cleveland St U (Bayachou et al.) – Understanding the electrochemistry of enzymes Columbia U. (Heinz et al.) – Energy flow dynamics with fs and nm resolution Georgia Tech (Jones et al.) – Immobilized organometallic interface design UC S Barbara (Scott et al.) – Hierarchical inorganic structures for site design UC Riverside (Zaera et al.) – The surface catalysis of chiral synthesis Increases in Catalysis Research

12. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 FY2003 Solicitation: Theory, Modeling and Simulation in Nanoscience Notice 03-17 --Published February 6, 2003 Preapplications received by February 18, 2003. Formal applications received by April 9, 2003. $6.0M Solicitaton Joint with the Office of Advance Scientific Computing Research. $1.5M Contribution from DCSG&B A new investment in theory, modeling and simulation in nanoscience will have a major impact on the national nanoscience initiative, by stimulating the formation of alliances and teams of experimentalists, theorists, applied mathematicians, and computer and computational scientists to meet the challenge of developing a broad quantitative understanding of structure and dynamics at the nanoscale. Increases in Theory, Modeling, and Simulation

13. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 62 Preapplications were received of which 17 were encouraged to submit applications and an additional 9 were told to submit applications if greater attention was paid to the cross disciplinary nature of the announcement 34 Applications were received representing 280 PIs, some from people who had been discouraged. Of the 34, 30 were deemed to be responsive to the call. These 30 were reviewed by two panels of 14 each. In the end, 4 projects were funded. Increases in Theory, Modeling, and Simulation

14. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Computational Nanophotonics –Stephen Gray, Argonne National Laboratory PI –Participants from ANL, Northwestern, Georgia State, Central Michigan, Illinois at Chicago –$1.29 M/year (average) Predicting the Electronic Properties of 3D, Million-Atom Semiconductor Nanostructure Architectures –Alex Zunger, National Renewable Energy Laboratory PI –Participants from NREL, LBNL, ORNL, U. Tennessee –$1.4 M/year (average) Increases in Theory, Modeling, and Simulation

15. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Scalable methods for electronic excitations and optical responses of nanostructures –Juan Meza & Martin Head-Gordon, Lawrence Berkeley National Laboratory, PI’s –Participants from LBNL, UCLA, U. Minnesota, and NYU –$1.55 M/year (Ave.) Integrated Multiscale Modeling of Molecular Computing Devices –Peter Cummings et al, Vanderbilt University PIs –Participants from Vanderbilt, ORNL, NC State, Princeton, Colorado, and Tennessee –$1.25 M/year (Ave.) Increases in Theory, Modeling, and Simulation

16. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Universities (BES)$1.31M Laboratories (BES)$1.80M Total (BES)$3.11M Universities (MICS)$0.41M Laboratories (MICS)$1.98M Total (MICS)$2.39M Increases in Theory, Modeling, and Simulation

17. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Basic Research Needs for the Hydrogen Economy http://www.sc.doe.gov/bes/hydrogen.pdf Messages  Enormous gap between present state-of-the-art and requirements for competitive hydogen economy fuel cells $3000/kW: internal combustion engine $35/kW hydrogen from CH 4 is 4x energy cost of gas no acceptable hydrogen storage material  Technical barriers can be overcome only with high risk/high payoff basic research  Research is highly interdiscinplary materials chemistry, physics, biology, engineering, nanoscience The American Institute of Physics Bulletin of Science Policy News #109: August 21, 2003 The workshop's findings are presented in this report that is both readable by the general public and, particularly in a 65-page section on research directions, sufficiently detailed to outline basic research needs.

18. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 New BES Procedures and Guidelines for National Laboratory Program Reviews

19. Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences BESAC, October 20, 2003 Six months before the fiscal year begins (April 1): National Lab informed of upcoming reviews for the fiscal year. Three months prior to Review Document due date: National Lab informed of specific review and instructed to prepare review documents according to published guidelines. The type of review (mail, panel visit, or both) and due dates are set. One month after Review Document received: Letter and proposals sent to reviewers. Three months after the Review Document received: Reviews from Reviewers are due Four and a half months after the Review Document Received: Debriefing with Division Director and Associate Director for BES has occured. Five months after Review Document received: Guidance letter sent to Labs with review summary, reviewers’ comments, and action items. 30 days after Guidance letter is sent: Response from the Lab is due National Laboratory Program Review Procedures

20. Review and Selection of Research Projects http://www.sc.doe.gov/bes/peerreview.html