basic energy sciences division of chemical sciences, geosciences, and biosciences besac, october 20,...

Basic Energy SciencesBasic Energy SciencesDivision of Chemical Sciences, Geosciences, and Biosciences

BESAC, October 20, 2003

Basic Energy Sciences Advisory CommitteeBasic Energy Sciences Advisory Committee

Report of the

Chemical Sciences, Geosciences, and Biosciences Division

Office of Basic Energy Sciences

Walter J. Stevens, Director

[email protected] 301-903-5804

http://www.sc.doe.gov/bes/

Catalysis and Chemical Transformation

Separations and Analysis

Chemical Energy andChemical Engineering

Heavy Element Chemistry

Raul Miranda John Gordon, LANL

Paul Maupin

John Miller

Lester Morss Norman Edelstein, LBNL

Nicholas WoodwardIPA (Vacant)

Geosciences Research

Photochemistry &Radiation Research

Chemical Physics

Computational and Theoretical Chemistry

Atomic, Molecular, and Optical Science

William KirchhoffFrank Tully, SNL

Mary Gress

Vacant

Plant Sciences

Biochemistry and Biophysics

James Tavares

Sharlene Weatherwax


Walter Stevens, DirectorKaren Talamini, Program Analyst

Sharon Snead, Secretary

William MillmanDiane Marceau, Prog. Asst.

Molecular Processes and Geosciences

Fundamental Interactions

Eric RohlfingSharon Bowser, Prog. Asst.

Energy Biosciences Research

James TavaresPatricia Snyder, Prog. Asst.

Robert AstheimerF. Don FreeburnStanley StatenSharon Long

Margie Marrow (Effective 11/03)

Director's Office Staff

IPA 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 GottschallTerry Jones, Prog. Asst.

Structure & Compositionof Materials

Mechanical Behavior ofMaterials & Rad Effects

Altaf (Tof) Carim

Yok ChenMichael Kassner, USC

Engineering Research

Physical Behavior of Materials

Synthesis & Processing Science

Harriet Kung

Jane ZhuDarryl Sasaki

Timothy Fitzsimmons

Condensed Matter Physand Materials ChemistryX-Ray & Neutron Scat.

William OosterhuisMelanie Becker, Prog. Asst.

Experimental Condensed Matter Physics

Theoretical Condensed Matter Physics

Materials Chemistry &Biomolecular Materials

James Horwitz

Dale Koelling

Dick KelleyAravinda Kini

Experimental Program to Stimulate Competitive Research (EPSCoR)

Matesh Varma

X-ray & NeutronScattering

Helen Kerch

Scientific User Facilities Division

Patricia Dehmer, DirectorMary Jo Martin, Administrative Specialist

Office of Basic Energy SciencesOffice of Basic Energy Sciences

Eric RohlfingDavid Ederer, ANL

Patricia Dehmer, Director (Acting) Support Staff (Vacant)

Spallation NeutronSource (Construction)

Jeffrey Hoy

X-ray & NeutronScatteringFacilities

Pedro MontanoVacant

Nanoscale ScienceResearch 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

BES – Where Does the $1 Billion Go?BES – Where Does the $1 Billion Go?

FACILITY OPERATIONSFACILITY OPERATIONSScientific User Facilities

(X-ray and Neutron Scattering Facilities)

CONSTRUCTIONCONSTRUCTION Scientific User Facilities

(the Spallation Neutron Source, 5 Nanoscale Science Research

Centers, and the Linac Coherent Light Source)

RESEARCHRESEARCHMaterials

Sciences and Engineering

FACILITY OPERATIONSFACILITY OPERATIONSCS,G,B

(Combustion Research Facility)

SBIR/STTRGPP/GPE

~$1 Billion

RESEARCHRESEARCHChemical Sciences,

Geosciences, Biosciences

2002 Appropriation


Walter Stevens, DirectorKaren Talamini, Program Analyst

Sharon Snead, Secretary

William MillmanDiane Marceau, Program Assistant

Molecular Processes and Geosciences

Fundamental Interactions

Eric Rohlfing Sharon Bowser, Program Assistant

Energy Biosciences Research

James TavaresPatricia Snyder, Program Assistant

Catalysis and Chemical Transformation

Separations and Analysis

Chemical Energy andChemical 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 KirchhoffFrank 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



Core ActivitiesCore 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



FY2002 FY2003 FY2004Request

Chemical Physics 33,285 32,795 33,239

Energy Biosciences 31,190 30,908 31,328

Photochemistry & Radiation Research 26,096 28,605 28,973

Catalysis & Chemical Transformations 24,779 30,870 32,333

Geosciences Research 21,252 20,950 21,232

Separations & Analysis 12,967 14,195 14,387

AMO Science 11,815 11,640 12,275

Chemical Energy & Chemical Engineering 10,953 10,795 10,937

Heavy Element Chemistry 7,637 8,510 8,625

Core Activity Budgets (K$)Core Activity Budgets (K$)



Recent Division Activities Linked to BESACRecent Division Activities Linked to BESAC



BESAC Workshop ReportMay 14-16, 2002

“Opportunities for Catalysis in the 21st Century”

J.M. White (U Texas) – ChairJ. Bercaw (Caltech) – Writing Group Chair

75 participants

Increases in Catalysis ResearchIncreases in Catalysis Research




FY2003 Solicitation: Catalysis Science

Office of Science Notice 03-16Published December 17, 2002Letters 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.



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 laboratories42 new investigators (new to the DOE-BES Catalysis program)

Three-year allocations: $5.3M for national laboratories and $14.8M for universities.




Broad:

PNNL (Dixon et al.) – Metal-Oxide Catalytic Functionalities U. Delaware (Barteau et al.) – Metal-Alloy Based CatalystsAmes Lab (Pruski et al.) – Molecular-Inorganic Hybrid Material CatalystsPurdue U. (Delgass et al.) – Catalysis Informatics

Specific:

Emory U. (Musaev et al.) – Inorganic molecular cages: mechanistic principlesU. Pittsburgh (Yang et al.) – Achieving atomic resolution in nanoclustersCleveland St U (Bayachou et al.) – Understanding the electrochemistry of

enzymesColumbia U. (Heinz et al.) – Energy flow dynamics with fs and nm resolution Georgia Tech (Jones et al.) – Immobilized organometallic interface designUC S Barbara (Scott et al.) – Hierarchical inorganic structures for site design UC Riverside (Zaera et al.) – The surface catalysis of chiral synthesis




FY2003 Solicitation: Theory, Modeling and Simulation in Nanoscience

Notice 03-17 --Published February 6, 2003Preapplications 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 SimulationIncreases in Theory, Modeling, and Simulation



• 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.




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)




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.)




• Universities (BES) $1.31M

• Laboratories (BES) $1.80M

• Total (BES) $3.11M

• Universities (MICS) $0.41M

• Laboratories (MICS) $1.98M

• Total (MICS) $2.39M




Basic Research Needs for the Hydrogen Basic Research Needs for the Hydrogen EconomyEconomy

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/kWhydrogen from CH4 is 4x energy cost of

gasno 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, nanoscienceThe 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.



New BES Procedures and Guidelines for New BES Procedures and Guidelines for National Laboratory Program ReviewsNational Laboratory Program Reviews



• 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 National Laboratory Program Review ProceduresProcedures

Review and Selection of Research ProjectsReview and Selection of Research Projectshttp://www.sc.doe.gov/bes/peerreview.htmlhttp://www.sc.doe.gov/bes/peerreview.html

basic energy sciences division of chemical sciences, geosciences, and biosciences besac, october 20,...

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