# Presentation: 335849

## 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/**

## Office of Basic Energy Sciences

**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
- IPA (Vacant)

**Geosciences Research**

**Photochemistry &**
**Radiation Research**

**Chemical Physics**

**Computational and Theoretical Chemistry**

**Atomic, Molecular, and**
** ****Optical Science**

- William Kirchhoff
****Frank Tully, SNL

- Mary Gress

- Vacant

**Plant Sciences**

**Biochemistry and**
** ****Biophysics**

- James Tavares

- Sharlene Weatherwax

- Robert Astheimer
- F. Don Freeburn
- Stanley Staten
- Sharon Long
- Margie Marrow (Effective 11/03)

**Director's Office Staff**

- 	IPA
-  	Detailee
-      	Detailee, 1/4 time, not at HQ

**October 2003**

**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
- Michael Kassner, USC

**Engineering Research**

**Physical Behavior **
**of Materials **

**Synthesis & Processing Science**

- Harriet Kung

- Jane Zhu
- 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
- David Ederer, ANL

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

**Spallation Neutron**
**Source (Construction)**

- Jeffrey Hoy

**X-ray & Neutron**
**Scattering**
**Facilities**

- Pedro MontanoVacant

**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

## ~$1 Billion

_**FACILITY OPERATIONS**_**Scientific User Facilities****(X-ray and Neutron Scattering Facilities)**

_**CONSTRUCTION**_** Scientific User Facilities****(the Spallation Neutron Source, ****5 Nanoscale Science Research Centers, and the Linac Coherent Light Source)**

_**RESEARCH**_**Materials Sciences and Engineering**

_**FACILITY OPERATIONS**_**CS,G,B**
**(Combustion Research Facility)**** **

**SBIR/STTR**

**GPP/GPE**

**~$1 Billion**

_**RESEARCH**_**Chemical Sciences, Geosciences, Biosciences**

**2002 Appropriation**

## Chemical Sciences, Geosciences, and 

**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

- 14 permanent professional staff (1 vacant)
-   5 other professional staff (1 vacant)
-   5 support staff

## 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**

## Core Activity Budgets (K$)

**	****	****	****Request**
**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$)***

## Recent Division Activities Linked to BESAC

## Increases in Catalysis Research

**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***

## Increases in Catalysis Research

***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. *

## Increases in Catalysis Research

**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***

## Increases in Catalysis Research

**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***

## Increases in Theory, Modeling, and Simulation

*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***

## 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.

**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***

## 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)

**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***

## 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.)

**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***

## Universities (BES)	$1.31M
Laboratories (BES)	$1.80M
Total (BES)		$3.11M
Universities (MICS)	$0.41M
Laboratories (MICS)	$1.98M
Total (MICS)		$2.39M

**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***

## 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.

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

## National Laboratory Program Review Procedures

**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***

## Review and Selection of Research Projects

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